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

R8I

Summary

Name:	(4S)-6-chloro-2-{2-[(cyanomethyl)amino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C23 H20 Cl N5 O2
Formal charge:	0
Formula weight:	433.89 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-2-{2-[(cyanomethyl)amino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-2-[2-(cyanomethylamino)-2-oxidanylidene-ethyl]-~{N}-isoquinolin-4-yl-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C23H20ClN5O2/c24-17-6-5-16-12-29(14-22(30)27-8-7-25)13-20(19(16)9-17)23(31)28-21-11-26-10-15-3-1-2-4-18(15)21/h1-6,9-11,20H,8,12-14H2,(H,27,30)(H,28,31)/t20-/m1/s1
InChIKey	InChI	1.06	LMKSIQRBKBYNDJ-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NCC#N
SMILES	CACTVS	3.385	Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NCC#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)CC(=O)NCC#N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)CC(=O)NCC#N

227344

PDB entries from 2024-11-13

PDB statistics

PDBj update info

Contact PDBj

numon