BioLiP

PDB

BioLiP

PDB CCD ID:

A1B4R

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O2 S

InChI:

InChI=1S/C16H20N2O2S/c17-15(19)11-4-3-8-18(10-11)16(20)13-7-9-21-14-6-2-1-5-12(13)14/h1-2,5-6,11,13H,3-4,7-10H2,(H2,17,19)/t11-,13-/m0/s1

InChIKey:

CIPSLIIOJPGGQL-AAEUAGOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)C(CCS2)C(=O)N3CCCC(C3)C(=O)N
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2CCSc3ccccc23
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)C1CCSc2ccccc21
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)[CH]2CCSc3ccccc23
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)[C@H](CCS2)C(=O)N3CCC[C@@H](C3)C(=O)N

Name:

(3S)-1-[(4S)-3,4-dihydro-2H-1-benzothiopyran-4-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).