English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

RVL

Summary

Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[1-(methylcarbamoyl)cyclopropyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C24 H21 Cl N4 O3
Formal charge:	0
Formula weight:	448.902 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNC(=O)C1(CC1)N1CC(c2cc(Cl)ccc2C1=O)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C24H21ClN4O3/c1-26-23(32)24(8-9-24)29-13-19(18-10-15(25)6-7-17(18)22(29)31)21(30)28-20-12-27-11-14-4-2-3-5-16(14)20/h2-7,10-12,19H,8-9,13H2,1H3,(H,26,32)(H,28,30)/t19-/m1/s1
InChIKey	InChI	1.06	IDFXYIJLVZRFSF-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)C1(CC1)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2=O
SMILES	CACTVS	3.385	CNC(=O)C1(CC1)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)C1(CC1)N2C[C@H](c3cc(ccc3C2=O)Cl)C(=O)Nc4cncc5c4cccc5
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)C1(CC1)N2CC(c3cc(ccc3C2=O)Cl)C(=O)Nc4cncc5c4cccc5

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon