BioLiP

PDB

BioLiP

PDB CCD ID:

ZVM

Number of entries in BioLiP:

Chemical formula:

C22 H21 N3 O2

InChI:

InChI=1S/C22H21N3O2/c1-24-17-13-6-5-12-16(17)19(26)18-21(24)23-20(14-8-7-9-14)25(22(18)27)15-10-3-2-4-11-15/h2-6,10-14,18,20H,7-9H2,1H3/t18?,20-/m0/s1

InChIKey:

HIWASGKNWCATJA-IJHRGXPZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1C2C(=O)c3ccccc3N(C)C2=NC(C2CCC2)N1c1ccccc1
OpenEye OEToolkits 2.0.7	CN1c2ccccc2C(=O)C3C1=NC(N(C3=O)c4ccccc4)C5CCC5
CACTVS 3.385	CN1c2ccccc2C(=O)[CH]3C(=O)N([CH](N=C13)C4CCC4)c5ccccc5
CACTVS 3.385	CN1c2ccccc2C(=O)[C@H]3C(=O)N([C@H](N=C13)C4CCC4)c5ccccc5

Name:

(2S,4aS)-2-cyclobutyl-10-methyl-3-phenyl-2,10-dihydropyrimido[4,5-b]quinoline-4,5(3H,4aH)-dione

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).