BioLiP

PDB

BioLiP

PDB CCD ID:

A1B6C

Number of entries in BioLiP:

Chemical formula:

C17 H23 N3 O3 S

InChI:

InChI=1S/C17H23N3O3S/c1-24-14-7-2-6-13-15(14)20(9-4-10-23-13)17(22)19-8-3-5-12(11-19)16(18)21/h2,6-7,12H,3-5,8-11H2,1H3,(H2,18,21)/t12-/m0/s1

InChIKey:

IVODTZLBELRWKY-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1cccc2OCCCN(C(=O)N3CCC[CH](C3)C(N)=O)c12
CACTVS 3.385	CSc1cccc2OCCCN(C(=O)N3CCC[C@@H](C3)C(N)=O)c12
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)N1CCCOc2cccc(SC)c12
OpenEye OEToolkits 3.1.0.0	CSc1cccc2c1N(CCCO2)C(=O)N3CCCC(C3)C(=O)N
OpenEye OEToolkits 3.1.0.0	CSc1cccc2c1N(CCCO2)C(=O)N3CCC[C@@H](C3)C(=O)N

Name:

(3S)-1-[6-(methylsulfanyl)-3,4-dihydro-1,5-benzoxazepine-5(2H)-carbonyl]piperidine-3-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).