3D structure for 4-[[(2S)-2-[[(2S)-3-Carboxy-2-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butyl-(diaminomethylidene)azanium (DB04276)

5288145
  -OEChem-01102010363D

55 54  0     1  0  0  0  0  0999 V2000
   -0.4194    1.0040    2.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997   -2.9517   -1.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -0.4924   -1.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -4.2050    2.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -4.1439   -0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    0.2466   -0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    2.5815    0.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440   -0.3347   -0.2572 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4660   -1.0651   -0.8130 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -2.6999   -0.2225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    2.5752    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    1.6176   -0.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7343    2.5487   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    1.6927    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832    3.4804   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    2.9350   -2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    2.8037    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    1.8625    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307    2.0015   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -0.7061   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690   -2.0754   -0.8051 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5957    1.0676   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -2.6453    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -3.7274    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650   -1.3701   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    2.3316    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    3.5980    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    1.8826   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430    1.5325   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -0.0293    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895    3.2044    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978    3.4225   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479    4.5217   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    2.1815   -2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222    3.0172   -2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    3.8989   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995    3.8462    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923    2.6741    2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    0.8326    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796    2.0733    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    3.1111   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    3.0364   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086    1.7722   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995   -1.9534   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404    1.3170    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867    1.1970   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389   -3.0899    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.8753    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -0.5939    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -3.7737   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759   -0.1118   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1555   -1.8020   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697   -2.9560    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880   -3.4499   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -4.9095    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  1  0  0  0  0
  2 50  1  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  4 55  1  0  0  0  0
  5 24  2  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 30  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 41  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  2  0  0  0  0
  8 49  1  0  0  0  0
  9 25  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 25  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
DB04276

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QPQNJAXBPHVASB-QWRGUYRKSA-O/SDF?record_type=3d

> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCC[NH+]=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1

> <INCHI_KEY>
QPQNJAXBPHVASB-QWRGUYRKSA-O

> <FORMULA>
C15H30N5O5

> <MOLECULAR_WEIGHT>
360.4292

> <EXACT_MASS>
360.224694095

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0016966883390115318

> <JCHEM_AVERAGE_POLARIZABILITY>
38.56652683694101

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(2S)-2-[(2S)-3-carboxy-2-hydroxypropanamido]-4-methylpentanamido]butyl}(diaminomethylidene)azanium

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-3.2318622590164767

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.26729650278106

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.945083619910696

> <JCHEM_PKA_STRONGEST_BASIC>
11.280734705695645

> <JCHEM_POLAR_SURFACE_AREA>
181.74

> <JCHEM_REFRACTIVITY>
101.66159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic 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 4-[[(2S)-2-[[(2S)-3-Carboxy-2-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butyl-(diaminomethylidene)azanium (DB04276)

Structure for 4-[[(2S)-2-[[(2S)-3-Carboxy-2-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butyl-(diaminomethylidene)azanium (DB04276)