BioLiP

PDB

BioLiP

PDB CCD ID:

8ZS

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O3

InChI:

InChI=1S/C17H17N3O3/c1-11(10-21)18-17(23)13-7-8-20-15(22)9-14(19-16(13)20)12-5-3-2-4-6-12/h2-9,11,21-22H,10H2,1H3,(H,18,23)/t11-/m0/s1

InChIKey:

ITBCNKWLEPCZJP-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H](CO)NC(=O)c1ccn2c1nc(cc2O)c3ccccc3
CACTVS 3.385	C[C@@H](CO)NC(=O)c1ccn2c(O)cc(nc12)c3ccccc3
OpenEye OEToolkits 2.0.6	CC(CO)NC(=O)c1ccn2c1nc(cc2O)c3ccccc3
CACTVS 3.385	C[CH](CO)NC(=O)c1ccn2c(O)cc(nc12)c3ccccc3
ACDLabs 12.01	c1ccccc1c2cc(O)n3ccc(c3n2)C(NC(CO)C)=O

Name:

4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-phenylpyrrolo[1,2-a]pyrimidine-8-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).