BioLiP

PDB

BioLiP

PDB CCD ID:

0B1

Number of entries in BioLiP:

Chemical formula:

C21 H21 N3 O2

InChI:

InChI=1S/C21H21N3O2/c1-24-20(25)12-19(23-21(24)22)18-11-17(18)15-7-3-5-13(9-15)14-6-4-8-16(10-14)26-2/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1

InChIKey:

QECXNBWGUGUPSI-ROUUACIJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CN1C(=O)C=C(N=C1N)C2CC2c3cccc(c3)c4cccc(c4)OC
CACTVS 3.370	COc1cccc(c1)c2cccc(c2)[CH]3C[CH]3C4=CC(=O)N(C)C(=N4)N
ACDLabs 12.01	O=C1C=C(N=C(N)N1C)C4CC4c3cccc(c2cccc(OC)c2)c3
OpenEye OEToolkits 1.7.6	CN1C(=O)C=C(N=C1N)[C@H]2C[C@H]2c3cccc(c3)c4cccc(c4)OC
CACTVS 3.370	COc1cccc(c1)c2cccc(c2)[C@@H]3C[C@@H]3C4=CC(=O)N(C)C(=N4)N

Name:

2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one

ChEMBL:

CHEMBL2169933

ZINC:

ZINC000095557316

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).