BioLiP

PDB

BioLiP

PDB CCD ID:

IS6

Number of entries in BioLiP:

Chemical formula:

C10 H13 Br N2 O2

InChI:

InChI=1S/C10H13BrN2O2/c1-8(14)13-7-2-4-9(13)10(15)12-6-3-5-11/h9H,2,4,6-7H2,1H3,(H,12,15)/t9-/m1/s1

InChIKey:

KFRJPJBTQUXTFP-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CCCC1C(=O)NCC#CBr
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CC(=O)N1CCC[C@@H]1C(=O)NCC#CBr
CACTVS 3.385	CC(=O)N1CCC[CH]1C(=O)NCC#CBr

Name:

(2R)-N-(3-bromanylprop-2-ynyl)-1-ethanoyl-pyrrolidine-2-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).