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Summary Geometry Related PDB entries

W8M

Summary

Name:	2-[4,5-bis(2-chlorophenyl)-1H-imidazol-2-yl]-6-(prop-2-en-1-yl)phenyl methoxyacetate
Formula:	C27 H22 Cl2 N2 O3
Formal charge:	0
Formula weight:	493.381 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4,5-bis(2-chlorophenyl)-1H-imidazol-2-yl]-6-(prop-2-en-1-yl)phenyl methoxyacetate
OpenEye OEToolkits	2.0.7	[2-[4,5-bis(2-chlorophenyl)-1~{H}-imidazol-2-yl]-6-prop-2-enyl-phenyl] 2-methoxyethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(c1c(cccc1)Cl)c(c2c(cccc2)Cl)nc(c3cccc(c3OC(COC)=O)C\C=C)n4
InChI	InChI	1.03	InChI=1S/C27H22Cl2N2O3/c1-3-9-17-10-8-13-20(26(17)34-23(32)16-33-2)27-30-24(18-11-4-6-14-21(18)28)25(31-27)19-12-5-7-15-22(19)29/h3-8,10-15H,1,9,16H2,2H3,(H,30,31)
InChIKey	InChI	1.03	XJUOIVVGPFMWJG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCC(=O)Oc1c(CC=C)cccc1c2[nH]c(c3ccccc3Cl)c(n2)c4ccccc4Cl
SMILES	CACTVS	3.385	COCC(=O)Oc1c(CC=C)cccc1c2[nH]c(c3ccccc3Cl)c(n2)c4ccccc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COCC(=O)Oc1c(cccc1c2[nH]c(c(n2)c3ccccc3Cl)c4ccccc4Cl)CC=C
SMILES	OpenEye OEToolkits	2.0.7	COCC(=O)Oc1c(cccc1c2[nH]c(c(n2)c3ccccc3Cl)c4ccccc4Cl)CC=C

222415

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