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Summary Geometry Related PDB entries

V2C

Summary

Name:	methyl 3-chloro-2-(2-(1-(2-ethoxybenzyl)-1 H-imidazol-2-yl)ethyl)-4,6-dihydroxybenzoate
Formula:	C22 H23 Cl N2 O5
Formal charge:	0
Formula weight:	430.881 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 3-chloro-2-(2-{1-[(2-ethoxyphenyl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate
OpenEye OEToolkits	2.0.6	methyl 3-chloranyl-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-bis(oxidanyl)benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1cc(O)c(c(c1C(=O)OC)CCc2nccn2Cc3ccccc3OCC)Cl
InChI	InChI	1.03	InChI=1S/C22H23ClN2O5/c1-3-30-18-7-5-4-6-14(18)13-25-11-10-24-19(25)9-8-15-20(22(28)29-2)16(26)12-17(27)21(15)23/h4-7,10-12,26-27H,3,8-9,13H2,1-2H3
InChIKey	InChI	1.03	ZPXKRKAPYWMXER-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccccc1Cn2ccnc2CCc3c(Cl)c(O)cc(O)c3C(=O)OC
SMILES	CACTVS	3.385	CCOc1ccccc1Cn2ccnc2CCc3c(Cl)c(O)cc(O)c3C(=O)OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCOc1ccccc1Cn2ccnc2CCc3c(c(cc(c3Cl)O)O)C(=O)OC
SMILES	OpenEye OEToolkits	2.0.6	CCOc1ccccc1Cn2ccnc2CCc3c(c(cc(c3Cl)O)O)C(=O)OC

226707

数据于2024-10-30公开中

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