BioLiP

PDB

BioLiP

PDB CCD ID:

47P

Number of entries in BioLiP:

Chemical formula:

C15 H19 N3 O

InChI:

InChI=1S/C15H19N3O/c1-10(11-7-8-11)18(2)9-14-16-13-6-4-3-5-12(13)15(19)17-14/h3-6,10-11H,7-9H2,1-2H3,(H,16,17,19)/t10-/m0/s1

InChIKey:

CPCKLTIADHIWQT-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 1.9.2	C[C@@H](C1CC1)N(C)CC2=Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.9.2	CC(C1CC1)N(C)CC2=Nc3ccccc3C(=O)N2
CACTVS 3.385	C[CH](C1CC1)N(C)CC2=Nc3ccccc3C(=O)N2
ACDLabs 12.01	O=C1c3ccccc3N=C(N1)CN(C(C)C2CC2)C

Name:

2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-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).