Chemical Components in the PDB

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79G : Summary

Code

79G

One-letter code

X

Molecule name

(4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
OpenEye OEToolkits 1.7.6 (4S)-4-azanyl-N-[(2S,3S)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide

Formula

C31 H39 N3 O6 S

Formal charge

0

Molecular weight

581.723 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)c3ccc2OCCC(c2c3)N)Cc4ccccc4
SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)c3ccc4OCC[CH](N)c4c3
SMILES OpenEye OEToolkits 1.7.6 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2ccc3c(c2)C(CCO3)N)O)S(=O)(=O)c4ccc(cc4)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc4OCC[C@H](N)c4c3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)CN(C[C@@H]([C@H](Cc1ccccc1)NC(=O)c2ccc3c(c2)[C@H](CCO3)N)O)S(=O)(=O)c4ccc(cc4)OC

IUPAC InChI

InChI=1S/C31H39N3O6S/c1-21(2)19-34(41(37,38)25-12-10-24(39-3)11-13-25)20-29(35)28(17-22-7-5-4-6-8-22)33-31(36)23-9-14-30-26(18-23)27(32)15-16-40-30/h4-14,18,21,27-29,35H,15-17,19-20,32H2,1-3H3,(H,33,36)/t27-,28-,29-/m0/s1

IUPAC InChI key

YPJHJNRFPZWLPW-AWCRTANDSA-N
79G

wwPDB Information

Atom count

80 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-23

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned