3D structure for 2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-8-Yl)-Acetamide, Inhibitor 2 (DB02411)

466959
  -OEChem-10051719553D

81 83  0     1  0  0  0  0  0999 V2000
    4.4988    0.5276   -1.6712 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    3.0730   -1.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348    1.2600   -1.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.3342   -3.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -1.0383   -1.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7481    0.7125   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395   -1.8669    1.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -1.7469    1.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    1.2136   -0.6889 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9000    0.4364   -0.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -1.8996   -0.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -3.6852    0.6437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    1.5863   -0.8760 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9232    1.9672   -0.6273 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8565    0.8093   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    1.3557    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    2.7806   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    2.7115    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    2.9613    2.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    2.3830   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852   -0.7462   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -1.6482    0.4486 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7139   -1.0780   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607    1.8701    3.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    3.0071    3.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    2.4683    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    1.8454   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -2.9410    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581   -2.1332   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329   -1.2419    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324    1.9565    0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647    1.3222   -1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241    1.3273   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185   -1.9386    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738   -2.1064   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0462   -1.5703    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -3.3977   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -2.5065    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -2.7033    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0107   -0.0769    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   -3.5843    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    1.3099   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    2.3003    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    0.5633   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -0.0909   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    1.2369    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648    0.5476    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    3.2534    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    3.5518   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    3.5078    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798    2.8261    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    3.9301    2.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915    0.5621    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    3.2828   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -1.1326    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514    2.1371    4.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    1.7559    2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669    0.8986    3.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    2.0391    3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    3.2884    4.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    3.7495    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720    2.9021    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    1.7835   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -3.5922    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -3.4899   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -2.0370   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301   -2.0060   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331   -0.4184    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4468    2.0419    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3302    0.8672   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353   -1.6288   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929   -3.1805   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2592   -2.1381    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8781   -1.7495   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415   -4.2372   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -2.6522    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094    0.0883    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9977    0.2226    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1804   -4.5689    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -3.6587    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -4.4715    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 54  1  0  0  0  0
  5 21  2  0  0  0  0
  6 33  1  0  0  0  0
  6 40  1  0  0  0  0
  7 34  2  0  0  0  0
  8 39  2  0  0  0  0
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  9 16  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02411

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HOUHLOFMBSYNBO-KKUQBAQOSA-N/SDF?record_type=3d

> <SMILES>
CC(C)CCN(C[C@@H](O)[C@@H]1CC2=CC=C(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C=C2)S(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N4O7S/c1-20(2)14-15-33(41(38,39)23-7-4-3-5-8-23)19-26(34)24-17-21-10-12-22(13-11-21)40-16-6-9-28(36)31-25(18-27(30)35)29(37)32-24/h3-5,7-8,10-13,20,24-26,34H,6,9,14-19H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)/t24-,25-,26+/m0/s1

> <INCHI_KEY>
HOUHLOFMBSYNBO-KKUQBAQOSA-N

> <FORMULA>
C29H40N4O7S

> <MOLECULAR_WEIGHT>
588.715

> <EXACT_MASS>
588.261770344

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0001893731102265474

> <JCHEM_AVERAGE_POLARIZABILITY>
61.16574620782885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(8S,11S)-11-[(1R)-1-hydroxy-2-[N-(3-methylbutyl)benzenesulfonamido]ethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.1860342499999996

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.244486278167395

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.736596763363497

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7201953680060984

> <JCHEM_POLAR_SURFACE_AREA>
168.13

> <JCHEM_REFRACTIVITY>
153.3388999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-8-Yl)-Acetamide, Inhibitor 2 (DB02411)

Structure for 2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-8-Yl)-Acetamide, Inhibitor 2 (DB02411)