BioLiP

PDB

BioLiP

PDB CCD ID:

VKX

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O

InChI:

InChI=1S/C13H16N2O/c16-12-7-8-13(11-5-2-1-3-6-11)14-9-4-10-15(12)13/h1-3,5-6,14H,4,7-10H2/t13-/m0/s1

InChIKey:

VXKUXARBYXJFRT-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C23CCC(=O)N2CCCN3
CACTVS 3.385	O=C1CC[C]2(NCCCN12)c3ccccc3
CACTVS 3.385	O=C1CC[C@@]2(NCCCN12)c3ccccc3
ACDLabs 12.01	O=C1CCC2(NCCCN12)c1ccccc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@]23CCC(=O)N2CCCN3

Name:

(5R,8aS)-8a-phenylhexahydropyrrolo[1,2-a]pyrimidin-6(2H)-one

ZINC:

ZINC000019947314

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).