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Summary Geometry Related PDB entries

91O

Summary

Name:	5-chloro-2-methoxy-4[(1Z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]aminobenzoic acid
Formula:	C18 H16 Cl N O5
Formal charge:	0
Formula weight:	361.776 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(c(cc1C(O)=O)Cl)N[C@H]=CC(c2ccc(cc2)OC)=O)OC
InChI	InChI	1.03	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-
InChIKey	InChI	1.03	KFXXLYWMHLDCLE-FPLPWBNLSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)C(=O)\C=C/Nc2cc(OC)c(cc2Cl)C(O)=O
SMILES	CACTVS	3.385	COc1ccc(cc1)C(=O)C=CNc2cc(OC)c(cc2Cl)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)C(=O)/C=C\Nc2cc(c(cc2Cl)C(=O)O)OC
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)C(=O)C=CNc2cc(c(cc2Cl)C(=O)O)OC

222624

数据于2024-07-17公开中

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