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

QML

Summary

Name:	(3S)-5-chloro-N-(isoquinolin-4-yl)-N-propanoyl-2,3-dihydro-1-benzofuran-3-carboxamide
Formula:	C21 H17 Cl N2 O3
Formal charge:	0
Formula weight:	380.824 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-5-chloro-N-(isoquinolin-4-yl)-N-propanoyl-2,3-dihydro-1-benzofuran-3-carboxamide
OpenEye OEToolkits	2.0.7	(3~{S})-5-chloranyl-~{N}-isoquinolin-4-yl-~{N}-propanoyl-2,3-dihydro-1-benzofuran-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(=O)N(c1cncc2ccccc21)C(=O)C1COc2ccc(Cl)cc21
InChI	InChI	1.06	InChI=1S/C21H17ClN2O3/c1-2-20(25)24(18-11-23-10-13-5-3-4-6-15(13)18)21(26)17-12-27-19-8-7-14(22)9-16(17)19/h3-11,17H,2,12H2,1H3/t17-/m1/s1
InChIKey	InChI	1.06	PKWRGHQHQAGUOY-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N(C(=O)[C@@H]1COc2ccc(Cl)cc12)c3cncc4ccccc34
SMILES	CACTVS	3.385	CCC(=O)N(C(=O)[CH]1COc2ccc(Cl)cc12)c3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3COc4c3cc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N(c1cncc2c1cccc2)C(=O)C3COc4c3cc(cc4)Cl

222624

PDB entries from 2024-07-17

PDB statistics

PDBj update info

Contact PDBj

numon