BioLiP

PDB

BioLiP

PDB CCD ID:

MJH

Number of entries in BioLiP:

Chemical formula:

C19 H25 N5 O2

InChI:

InChI=1S/C19H25N5O2/c20-16(11-14-5-2-1-3-6-14)19(26)24-10-4-7-17(24)18(25)22-9-8-15-12-21-13-23-15/h1-3,5-6,12-13,16-17H,4,7-11,20H2,(H,21,23)(H,22,25)/t16-,17+/m1/s1

InChIKey:

VZRYMNJWZAFRGA-SJORKVTESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCCc3c[nH]cn3)N
CACTVS 3.385	N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCCc3c[nH]cn3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCCc3c[nH]cn3)N
CACTVS 3.385	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCCc3c[nH]cn3

Name:

(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]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).