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Summary Geometry Related PDB entries

VC4

Summary

Name:	methyl 2-[2-(2-benzylpyridin-3-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
Formula:	C22 H20 Cl N O4
Formal charge:	0
Formula weight:	397.852 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 2-[2-(2-benzylpyridin-3-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
OpenEye OEToolkits	2.0.6	methyl 3-chloranyl-4,6-bis(oxidanyl)-2-[2-[2-(phenylmethyl)pyridin-3-yl]ethyl]benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1cc(O)c(c(c1C(=O)OC)CCc3c(Cc2ccccc2)nccc3)Cl
InChI	InChI	1.03	InChI=1S/C22H20ClNO4/c1-28-22(27)20-16(21(23)19(26)13-18(20)25)10-9-15-8-5-11-24-17(15)12-14-6-3-2-4-7-14/h2-8,11,13,25-26H,9-10,12H2,1H3
InChIKey	InChI	1.03	XODLEZWUEQKVLO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1c(O)cc(O)c(Cl)c1CCc2cccnc2Cc3ccccc3
SMILES	CACTVS	3.385	COC(=O)c1c(O)cc(O)c(Cl)c1CCc2cccnc2Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COC(=O)c1c(cc(c(c1CCc2cccnc2Cc3ccccc3)Cl)O)O
SMILES	OpenEye OEToolkits	2.0.6	COC(=O)c1c(cc(c(c1CCc2cccnc2Cc3ccccc3)Cl)O)O

222624

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