BioLiP

PDB

BioLiP

PDB CCD ID:

H24

Number of entries in BioLiP:

Chemical formula:

C19 H21 N3 O2

InChI:

InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/t19-/m0/s1

InChIKey:

LQOCXPOKEPYGTJ-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1(CC(=O)N(C(=N1)N)C)c2cccc(c2)c3cccc(c3)OC
OpenEye OEToolkits 1.5.0	C[C@]1(CC(=O)N(C(=N1)N)C)c2cccc(c2)c3cccc(c3)OC
ACDLabs 10.04	O=C3N(C(=NC(c2cc(c1cccc(OC)c1)ccc2)(C)C3)N)C
CACTVS 3.341	COc1cccc(c1)c2cccc(c2)[C]3(C)CC(=O)N(C)C(=N3)N
CACTVS 3.341	COc1cccc(c1)c2cccc(c2)[C@]3(C)CC(=O)N(C)C(=N3)N

Name:

(6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one

ChEMBL:

CHEMBL1233206

DrugBank:

DB07874

ZINC:

ZINC000011536246

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).