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Summary Geometry Related PDB entries

A1B0W

Summary

Name:	N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
Formula:	C22 H27 N3 O2 S
Formal charge:	0
Formula weight:	397.534 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[3-(azepan-1-yl)propyl]-5-methyl-4-oxidanylidene-thieno[3,2-c]quinoline-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NCCCN1CCCCCC1)c1cc2C(=O)N(C)c3ccccc3c2s1
InChI	InChI	1.06	InChI=1S/C22H27N3O2S/c1-24-18-10-5-4-9-16(18)20-17(22(24)27)15-19(28-20)21(26)23-11-8-14-25-12-6-2-3-7-13-25/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,23,26)
InChIKey	InChI	1.06	NVFMMXVDSJFVNO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)c2cc(sc2c3ccccc13)C(=O)NCCCN4CCCCCC4
SMILES	CACTVS	3.385	CN1C(=O)c2cc(sc2c3ccccc13)C(=O)NCCCN4CCCCCC4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1c2ccccc2-c3c(cc(s3)C(=O)NCCCN4CCCCCC4)C1=O
SMILES	OpenEye OEToolkits	3.1.0.0	CN1c2ccccc2-c3c(cc(s3)C(=O)NCCCN4CCCCCC4)C1=O

250835

PDB entries from 2026-03-18

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