BioLiP

PDB

BioLiP

PDB CCD ID:

A1B5Q

Number of entries in BioLiP:

Chemical formula:

C15 H17 N3 O2 S

InChI:

InChI=1S/C15H17N3O2S/c16-15(20)11-4-2-6-18(8-11)13(19)7-10-3-1-5-12-14(10)21-9-17-12/h1,3,5,9,11H,2,4,6-8H2,(H2,16,20)/t11-/m0/s1

InChIKey:

WGNHPXNYNNGWCO-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(c2c(c1)ncs2)CC(=O)N3CCCC(C3)C(=O)N
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3ncsc23
OpenEye OEToolkits 3.1.0.0	c1cc(c2c(c1)ncs2)CC(=O)N3CCC[C@@H](C3)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc3ncsc23
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)Cc1cccc2ncsc12

Name:

(3S)-1-[(1,3-benzothiazol-7-yl)acetyl]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).