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Summary Geometry Related PDB entries

RJO

Summary

Name:	(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C22 H18 Cl F N4 O3
Formal charge:	0
Formula weight:	440.855 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-~{N}-(6-fluoranylisoquinolin-4-yl)-2-[2-(methylamino)-2-oxidanylidene-ethyl]-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc2c(cc1)cncc2NC(=O)C1CN(CC(=O)NC)C(=O)c2ccc(Cl)cc21
InChI	InChI	1.06	InChI=1S/C22H18ClFN4O3/c1-25-20(29)11-28-10-18(17-6-13(23)3-5-15(17)22(28)31)21(30)27-19-9-26-8-12-2-4-14(24)7-16(12)19/h2-9,18H,10-11H2,1H3,(H,25,29)(H,27,30)/t18-/m1/s1
InChIKey	InChI	1.06	ZCROYMPHCXUWGH-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(F)cc23)c4cc(Cl)ccc4C1=O
SMILES	CACTVS	3.385	CNC(=O)CN1C[CH](C(=O)Nc2cncc3ccc(F)cc23)c4cc(Cl)ccc4C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cc(cc4)F
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cc(cc4)F

226707

건을2024-10-30부터공개중

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