BioLiP

PDB

BioLiP

PDB CCD ID:

A1B36

Number of entries in BioLiP:

Chemical formula:

C14 H17 Br N2 O2 S

InChI:

InChI=1S/C14H17BrN2O2S/c1-20-12-3-2-11(15)6-10(12)7-13(18)17-5-4-9(8-17)14(16)19/h2-3,6,9H,4-5,7-8H2,1H3,(H2,16,19)/t9-/m0/s1

InChIKey:

AZKVXQCFORNMSH-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CSc1ccc(cc1CC(=O)N2CCC(C2)C(=O)N)Br
CACTVS 3.385	CSc1ccc(Br)cc1CC(=O)N2CC[CH](C2)C(N)=O
CACTVS 3.385	CSc1ccc(Br)cc1CC(=O)N2CC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSc1ccc(cc1CC(=O)N2CC[C@@H](C2)C(=O)N)Br
ACDLabs 14.52	O=C(N)C1CCN(C1)C(=O)Cc1cc(Br)ccc1SC

Name:

(3S)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}pyrrolidine-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).