BioLiP

PDB

BioLiP

PDB CCD ID:

KZQ

Number of entries in BioLiP:

Chemical formula:

C19 H16 F N5 O2

InChI:

InChI=1S/C19H16FN5O2/c1-10-16(17(24-19(27)22-10)11-2-4-13(20)5-3-11)18(26)23-14-6-7-15-12(8-14)9-21-25-15/h2-9,17H,1H3,(H,21,25)(H,23,26)(H2,22,24,27)/t17-/m0/s1

InChIKey:

HEAIGWIZTYAQTC-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1=C(C(NC(=O)N1)c2ccc(cc2)F)C(=O)Nc3ccc4c(c3)c[nH]n4
ACDLabs 12.01	Fc1ccc(cc1)C4NC(=O)NC(=C4C(=O)Nc2cc3cnnc3cc2)C
CACTVS 3.385	CC1=C([C@@H](NC(=O)N1)c2ccc(F)cc2)C(=O)Nc3ccc4n[nH]cc4c3
OpenEye OEToolkits 1.7.6	CC1=C([C@@H](NC(=O)N1)c2ccc(cc2)F)C(=O)Nc3ccc4c(c3)c[nH]n4
CACTVS 3.385	CC1=C([CH](NC(=O)N1)c2ccc(F)cc2)C(=O)Nc3ccc4n[nH]cc4c3

Name:

(4S)-4-(4-fluorophenyl)-N-(2H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

ZINC:

ZINC000014954344

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).