Chemical Components in the PDB

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8V9 : Summary

Code

8V9

One-letter code

X

Molecule name

(4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-hydroxyphenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (4~{R})-3-[(2~{S},3~{S})-3-[[(2~{R})-2-[2-(4-hydroxyphenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-~{N}-[(1~{S},2~{R})-2-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-1,3-thiazolidine-4-carboxamide

Formula

C37 H44 N4 O7 S2

Formal charge

0

Molecular weight

720.898 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CSC[CH](NC(=O)Cc1ccc(O)cc1)C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45
SMILES OpenEye OEToolkits 2.0.6 CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(=O)Cc3ccc(cc3)O)O)C(=O)NC4c5ccccc5CC4O)C
Canonical SMILES CACTVS 3.385 CSC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC(=O)Cc3ccc(cc3)O)O)C(=O)N[C@H]4c5ccccc5C[C@H]4O)C

IUPAC InChI

InChI=1S/C37H44N4O7S2/c1-37(2)33(35(47)40-31-26-12-8-7-11-24(26)19-29(31)43)41(21-50-37)36(48)32(45)27(17-22-9-5-4-6-10-22)39-34(46)28(20-49-3)38-30(44)18-23-13-15-25(42)16-14-23/h4-16,27-29,31-33,42-43,45H,17-21H2,1-3H3,(H,38,44)(H,39,46)(H,40,47)/t27-,28-,29+,31-,32-,33+/m0/s1

IUPAC InChI key

OONNUXMESNYHOP-ACUZRORGSA-N
8V9

wwPDB Information

Atom count

94 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-04

Last modified at

2018-07-06

Status

Released

Obsoleted

Not Assigned