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Summary Geometry Related PDB entries

L9C

Summary

Name:	2-chloro-N-(3-chloro-4-methoxyphenyl)-N-[(1R)-2-oxo-2-[(2-phenylethyl)amino]-1-(thiophen-2-yl)ethyl]acetamide
Formula:	C23 H22 Cl2 N2 O3 S
Formal charge:	0
Formula weight:	477.403 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-chloro-N-(3-chloro-4-methoxyphenyl)-N-[(1R)-2-oxo-2-[(2-phenylethyl)amino]-1-(thiophen-2-yl)ethyl]acetamide
OpenEye OEToolkits	2.0.7	(2~{R})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CCl)N(C(c1cccs1)C(=O)NCCc1ccccc1)c1ccc(OC)c(Cl)c1
InChI	InChI	1.03	InChI=1S/C23H22Cl2N2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)/t22-/m0/s1
InChIKey	InChI	1.03	UNVKYJSNMVDZJE-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1Cl)N([C@H](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl
SMILES	CACTVS	3.385	COc1ccc(cc1Cl)N([CH](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1Cl)N([C@@H](c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1Cl)N(C(c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl

223532

건을2024-08-07부터공개중

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