3D structure for TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE (DB07013)

24768528
  -OEChem-10051720543D

63 64  0     0  0  0  0  0  0999 V2000
    0.9555   -1.3043   -0.7123 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -2.7041    1.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769    1.5044    0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   -1.0252   -2.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177   -2.6796   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743    0.9420   -1.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -4.5288    0.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -0.0369   -0.0608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -3.1608   -0.1763 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4283    1.0300   -0.2160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -0.8555    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -0.0142    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -0.6541   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -0.3795    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557   -0.2269    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -0.8551   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -2.3383    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562    0.8154   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -0.6112   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8554    2.3997    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    0.4556   -1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.1326    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    1.0007   -1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553   -0.5876    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3554    3.4557   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2852    3.0506    1.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0053    1.5939   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    0.4790   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984    0.5438    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6526    1.2883    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6825    1.8969    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9355    2.6387    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   -0.2379    2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    1.0519    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203    0.3812   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -1.2861   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -0.4952    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    0.6753    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227   -1.2495    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706    0.4490    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -0.5853   -2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -1.8843   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985   -2.9602   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708    0.8817   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977   -1.9583    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -4.9034   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196    1.8328   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218   -1.0222    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0482    4.3051   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2648    3.1105   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723    3.8367   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1114    3.7543    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5994    2.2910    2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4477    3.5884    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8718    1.3226   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1678    0.6639    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9364    2.1724   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6551    1.8085   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058   -0.5182    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    0.6522    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5654    2.5012    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4983    2.2977   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7433    3.7095    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
  7 46  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 43  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 58  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 28  2  0  0  0  0
 23 47  1  0  0  0  0
 24 28  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  3  0  0  0  0
 31 32  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07013

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC#CCNC1=CC=C(C=C1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)

> <INCHI_KEY>
RXFCFGLSOUOCEA-UHFFFAOYSA-N

> <FORMULA>
C22H31N3O6S

> <MOLECULAR_WEIGHT>
465.563

> <EXACT_MASS>
465.193356429

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01473772234452477

> <JCHEM_AVERAGE_POLARIZABILITY>
49.542008592014966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl 4-({4-[(but-2-yn-1-yl)amino]benzenesulfonyl}methyl)-4-(hydroxycarbamoyl)piperidine-1-carboxylate

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.6501559476666667

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.275781248220678

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.825097511181136

> <JCHEM_PKA_STRONGEST_BASIC>
0.9069953145969134

> <JCHEM_POLAR_SURFACE_AREA>
125.04

> <JCHEM_REFRACTIVITY>
122.92499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE (DB07013)

Structure for TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE (DB07013)