English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

WIP

Summary

Name:	(1M)-3'-(benzyloxy)-5-hydroxy[1,1'-biphenyl]-3,4'-dicarboxylic acid
Formula:	C21 H16 O6
Formal charge:	0
Formula weight:	364.348 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc(cc(O)c1)c1cc(OCc2ccccc2)c(cc1)C(=O)O
InChI	InChI	1.06	InChI=1S/C21H16O6/c22-17-9-15(8-16(10-17)20(23)24)14-6-7-18(21(25)26)19(11-14)27-12-13-4-2-1-3-5-13/h1-11,22H,12H2,(H,23,24)(H,25,26)
InChIKey	InChI	1.06	FJNFFUWJFGQZFB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc(O)cc(c1)c2ccc(C(O)=O)c(OCc3ccccc3)c2
SMILES	CACTVS	3.385	OC(=O)c1cc(O)cc(c1)c2ccc(C(O)=O)c(OCc3ccccc3)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)COc2cc(ccc2C(=O)O)c3cc(cc(c3)O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)COc2cc(ccc2C(=O)O)c3cc(cc(c3)O)C(=O)O

227344

數據於2024-11-13公開中

PDB statistics

PDBj update info

Contact PDBj

numon