BioLiP

PDB

BioLiP

PDB CCD ID:

RWD

Number of entries in BioLiP:

Chemical formula:

C14 H16 N4 O2

InChI:

InChI=1S/C14H16N4O2/c1-14(12(19)7-13(20)15-14)8-10-9-18(17-16-10)11-5-3-2-4-6-11/h2-6,9,12,19H,7-8H2,1H3,(H,15,20)/t12-,14+/m0/s1

InChIKey:

UILOQPSPJQYNHO-GXTWGEPZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@]1([C@H](CC(=O)N1)O)Cc2cn(nn2)c3ccccc3
ACDLabs 12.01	n1(cc(nn1)CC2(C)NC(CC2O)=O)c3ccccc3
OpenEye OEToolkits 2.0.6	CC1(C(CC(=O)N1)O)Cc2cn(nn2)c3ccccc3
CACTVS 3.385	C[C]1(Cc2cn(nn2)c3ccccc3)NC(=O)C[CH]1O
CACTVS 3.385	C[C@]1(Cc2cn(nn2)c3ccccc3)NC(=O)C[C@@H]1O

Name:

(4S,5R)-4-hydroxy-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one

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).