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Summary Geometry Related PDB entries

X6Q

Summary

Name:	(1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid
Formula:	C24 H21 N O7
Formal charge:	0
Formula weight:	435.426 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid
OpenEye OEToolkits	2.0.7	4-[3-carboxy-5-[2-(methylamino)-2-oxidanylidene-ethoxy]phenyl]-2-phenylmethoxy-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc(cc(OCC(=O)NC)c1)c1cc(OCc2ccccc2)c(cc1)C(=O)O
InChI	InChI	1.06	InChI=1S/C24H21NO7/c1-25-22(26)14-31-19-10-17(9-18(11-19)23(27)28)16-7-8-20(24(29)30)21(12-16)32-13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKey	InChI	1.06	MQPAJUHCROZLSV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)COc1cc(cc(c1)c2ccc(C(O)=O)c(OCc3ccccc3)c2)C(O)=O
SMILES	CACTVS	3.385	CNC(=O)COc1cc(cc(c1)c2ccc(C(O)=O)c(OCc3ccccc3)c2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)COc1cc(cc(c1)C(=O)O)c2ccc(c(c2)OCc3ccccc3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)COc1cc(cc(c1)C(=O)O)c2ccc(c(c2)OCc3ccccc3)C(=O)O

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