Chemical Components in the PDB

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91O : Summary

Code

91O

One-letter code

X

Molecule name

5-chloro-2-methoxy-4[(1Z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]aminobenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-2-methoxy-4-{[(1Z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]amino}benzoic acid
OpenEye OEToolkits 2.0.6 5-chloranyl-2-methoxy-4-[[(~{Z})-3-(4-methoxyphenyl)-3-oxidanylidene-prop-1-enyl]amino]benzoic acid

Formula

C18 H16 Cl N O5

Formal charge

0

Molecular weight

361.776 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(c(cc1C(O)=O)Cl)N[C@H]=CC(c2ccc(cc2)OC)=O)OC
SMILES CACTVS 3.385 COc1ccc(cc1)C(=O)C=CNc2cc(OC)c(cc2Cl)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)C(=O)C=CNc2cc(c(cc2Cl)C(=O)O)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)C(=O)\C=C/Nc2cc(OC)c(cc2Cl)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)C(=O)/C=C\Nc2cc(c(cc2Cl)C(=O)O)OC

IUPAC InChI

InChI=1S/C18H16ClNO5/c1-24-12-5-3-11(4-6-12)16(21)7-8-20-15-10-17(25-2)13(18(22)23)9-14(15)19/h3-10,20H,1-2H3,(H,22,23)/b8-7-

IUPAC InChI key

KFXXLYWMHLDCLE-FPLPWBNLSA-N
91O

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-30

Last modified at

2018-11-30

Status

Released

Obsoleted

Not Assigned