Chemical Components in the PDB

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821 : Summary

Code

821

One-letter code

X

Molecule name

[4-((1Z)-2-(ACETYLAMINO)-3-{[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]AMINO}-3-OXOPROP-1-ENYL)-2-FORMYLPHENYL]ACET IC ACID

Synonyms

RU82129

Systematic names

ProgramVersionName
ACDLabs 10.04 {4-[(1Z)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxoprop-1-en-1-yl]-2-formylphenyl}acetic acid
OpenEye OEToolkits 1.5.0 2-[4-[(Z)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-methanoyl-phenyl]ethanoic acid

Formula

C33 H33 N3 O6

Formal charge

0

Molecular weight

567.632 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)Cc1ccc(cc1C=O)\C=C(/NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
SMILES CACTVS 3.341 CC(=O)NC(=Cc1ccc(CC(O)=O)c(C=O)c1)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC(=Cc1ccc(c(c1)C=O)CC(=O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
Canonical SMILES CACTVS 3.341 CC(=O)N\C(=C/c1ccc(CC(O)=O)c(C=O)c1)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N/C(=C\c1ccc(c(c1)C=O)CC(=O)O)/C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4

IUPAC InChI

InChI=1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m0/s1

IUPAC InChI key

NKMPOVPTYDXGEC-MNRBYUMSSA-N
821

wwPDB Information

Atom count

75 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-06-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned