BioLiP

PDB

BioLiP

PDB CCD ID:

A1B6D

Number of entries in BioLiP:

Chemical formula:

C16 H21 Br N2 O2 S

InChI:

InChI=1S/C16H21BrN2O2S/c1-10-3-4-11(16(18)21)9-19(10)15(20)8-12-7-13(17)5-6-14(12)22-2/h5-7,10-11H,3-4,8-9H2,1-2H3,(H2,18,21)/t10-,11+/m1/s1

InChIKey:

FMBXRAUPCZLXGY-MNOVXSKESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC1CCC(CN1C(=O)Cc2cc(ccc2SC)Br)C(=O)N
CACTVS 3.385	CSc1ccc(Br)cc1CC(=O)N2C[CH](CC[CH]2C)C(N)=O
OpenEye OEToolkits 3.1.0.0	C[C@@H]1CC[C@H](CN1C(=O)Cc2cc(ccc2SC)Br)C(=O)N
CACTVS 3.385	CSc1ccc(Br)cc1CC(=O)N2C[C@@H](CC[C@H]2C)C(N)=O
ACDLabs 14.52	O=C(Cc1cc(Br)ccc1SC)N1CC(CCC1C)C(N)=O

Name:

(3S,6R)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}-6-methylpiperidine-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).