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Summary Geometry Related PDB entries

RQF

Summary

Name:	(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C24 H22 Cl F N4 O3
Formal charge:	0
Formula weight:	468.908 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-~{N}-(7-fluoranylisoquinolin-4-yl)-1-oxidanylidene-2-[2-oxidanylidene-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc2c(c1)cncc2NC(=O)C1CN(CC(=O)NCCC)C(=O)c2ccc(Cl)cc21
InChI	InChI	1.06	InChI=1S/C24H22ClFN4O3/c1-2-7-28-22(31)13-30-12-20(19-9-15(25)3-5-18(19)24(30)33)23(32)29-21-11-27-10-14-8-16(26)4-6-17(14)21/h3-6,8-11,20H,2,7,12-13H2,1H3,(H,28,31)(H,29,32)/t20-/m1/s1
InChIKey	InChI	1.06	GHTWIRSPUGHMTO-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=O
SMILES	CACTVS	3.385	CCCNC(=O)CN1C[CH](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F
SMILES	OpenEye OEToolkits	2.0.7	CCCNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F

218853

PDB entries from 2024-04-24

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