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

ZL8

Summary

Name:	4-(3-chlorobenzoyl)-N-[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-3-oxopropyl]-1,4-diazepane-1-carboxamide
Formula:	C23 H27 Cl N4 O3 S
Formal charge:	0
Formula weight:	475.003 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(3-chlorobenzoyl)-N-[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-3-oxopropyl]-1,4-diazepane-1-carboxamide
OpenEye OEToolkits	2.0.7	4-(3-chlorophenyl)carbonyl-~{N}-[3-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)-3-oxidanylidene-propyl]-1,4-diazepane-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)C(=O)N1CCCN(CC1)C(=O)NCCC(=O)N1CCc2sccc2C1
InChI	InChI	1.06	InChI=1S/C23H27ClN4O3S/c24-19-4-1-3-17(15-19)22(30)26-9-2-10-27(13-12-26)23(31)25-8-5-21(29)28-11-6-20-18(16-28)7-14-32-20/h1,3-4,7,14-15H,2,5-6,8-13,16H2,(H,25,31)
InChIKey	InChI	1.06	QVFQIIVBSCFNLP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cccc(c1)C(=O)N2CCCN(CC2)C(=O)NCCC(=O)N3CCc4sccc4C3
SMILES	CACTVS	3.385	Clc1cccc(c1)C(=O)N2CCCN(CC2)C(=O)NCCC(=O)N3CCc4sccc4C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)C(=O)N2CCCN(CC2)C(=O)NCCC(=O)N3CCc4c(ccs4)C3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)C(=O)N2CCCN(CC2)C(=O)NCCC(=O)N3CCc4c(ccs4)C3

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon