BioLiP

PDB

BioLiP

PDB CCD ID:

B02

Number of entries in BioLiP:

Chemical formula:

C21 H21 N3 O

InChI:

InChI=1S/C21H21N3O/c1-13-4-3-5-16(10-13)14-6-8-15(9-7-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1

InChIKey:

STUBOTPNCNDBOA-ROUUACIJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cccc(c1)c2ccc(cc2)[C@@H]3C[C@@H]3C4=CC(=O)N(C(=N4)N)C
OpenEye OEToolkits 1.7.6	Cc1cccc(c1)c2ccc(cc2)C3CC3C4=CC(=O)N(C(=N4)N)C
CACTVS 3.370	CN1C(=NC(=CC1=O)[CH]2C[CH]2c3ccc(cc3)c4cccc(C)c4)N
CACTVS 3.370	CN1C(=NC(=CC1=O)[C@H]2C[C@H]2c3ccc(cc3)c4cccc(C)c4)N
ACDLabs 12.01	O=C1C=C(N=C(N)N1C)C4CC4c3ccc(c2cccc(c2)C)cc3

Name:

2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one

ChEMBL:

CHEMBL2169939

ZINC:

ZINC000095553010

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).