BioLiP

PDB

BioLiP

PDB CCD ID:

8CK

Number of entries in BioLiP:

Chemical formula:

C22 H23 F N4

InChI:

InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)/t16-/m1/s1

InChIKey:

LECZXZOBEZITCL-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(nc(nc1N2CCc3ccccc3[C@H]2C)Nc4ccc(cc4)F)C
CACTVS 3.385	C[CH]1N(CCc2ccccc12)c3nc(Nc4ccc(F)cc4)nc(C)c3C
CACTVS 3.385	C[C@H]1N(CCc2ccccc12)c3nc(Nc4ccc(F)cc4)nc(C)c3C
OpenEye OEToolkits 2.0.7	Cc1c(nc(nc1N2CCc3ccccc3C2C)Nc4ccc(cc4)F)C

Name:

N-(4-fluorophenyl)-4,5-dimethyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine;
R-revaprazan

ZINC:

ZINC000003633835

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).