BioLiP

PDB

BioLiP

PDB CCD ID:

A1IM0

Number of entries in BioLiP:

Chemical formula:

C17 H23 N3 O4

InChI:

InChI=1S/C17H23N3O4/c1-11(2)10-13(16(22)19-24)15(21)18-14-8-9-20(17(14)23)12-6-4-3-5-7-12/h3-7,11,13-14,24H,8-10H2,1-2H3,(H,18,21)(H,19,22)/t13-,14-/m1/s1

InChIKey:

RAADPVSTVJEXHI-ZIAGYGMSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C[C@H](C(=O)N[C@@H]1CCN(C1=O)c2ccccc2)C(=O)NO
CACTVS 3.385	CC(C)C[C@@H](C(=O)NO)C(=O)N[C@@H]1CCN(C1=O)c2ccccc2
CACTVS 3.385	CC(C)C[CH](C(=O)NO)C(=O)N[CH]1CCN(C1=O)c2ccccc2
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)NC1CCN(C1=O)c2ccccc2)C(=O)NO

Name:

(2R)-2-(2-methylpropyl)-N-oxidanyl-N'-[(3R)-2-oxidanylidene-1-phenyl-pyrrolidin-3-yl]propanediamide

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).