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Summary Geometry Related PDB entries

WA9

Summary

Name:	(2R)-{2,3-bis[(2-chlorophenyl)methoxy]phenyl}(methoxy)acetic acid
Formula:	C23 H20 Cl2 O5
Formal charge:	0
Formula weight:	447.308 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-{2,3-bis[(2-chlorophenyl)methoxy]phenyl}(methoxy)acetic acid
OpenEye OEToolkits	2.0.7	(2~{R})-2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-methoxy-ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccccc1COc1cccc(C(OC)C(=O)O)c1OCc1ccccc1Cl
InChI	InChI	1.06	InChI=1S/C23H20Cl2O5/c1-28-22(23(26)27)17-9-6-12-20(29-13-15-7-2-4-10-18(15)24)21(17)30-14-16-8-3-5-11-19(16)25/h2-12,22H,13-14H2,1H3,(H,26,27)/t22-/m1/s1
InChIKey	InChI	1.06	CWACAJRSVNPLPE-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@@H](C(O)=O)c1cccc(OCc2ccccc2Cl)c1OCc3ccccc3Cl
SMILES	CACTVS	3.385	CO[CH](C(O)=O)c1cccc(OCc2ccccc2Cl)c1OCc3ccccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CO[C@H](c1cccc(c1OCc2ccccc2Cl)OCc3ccccc3Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	COC(c1cccc(c1OCc2ccccc2Cl)OCc3ccccc3Cl)C(=O)O

223532

PDB entries from 2024-08-07

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