BioLiP

PDB

BioLiP

PDB CCD ID:

JSN

Number of entries in BioLiP:

Chemical formula:

C14 H15 F2 N3 O2

InChI:

InChI=1S/C14H15F2N3O2/c1-7-11(13(20)19(2)3)12(18-14(21)17-7)9-5-4-8(15)6-10(9)16/h4-6,11-12H,1-3H3,(H,18,21)/t11-,12-/m1/s1

InChIKey:

MEHFDOJZBVYYGY-VXGBXAGGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=NC(=O)N[C@@H](C1C(=O)N(C)C)c2ccc(cc2F)F
OpenEye OEToolkits 2.0.7	CC1=NC(=O)NC(C1C(=O)N(C)C)c2ccc(cc2F)F
CACTVS 3.385	CN(C)C(=O)[C@H]1[C@H](NC(=O)N=C1C)c2ccc(F)cc2F
CACTVS 3.385	CN(C)C(=O)[CH]1[CH](NC(=O)N=C1C)c2ccc(F)cc2F

Name:

(6~{S})-6-[2,4-bis(fluoranyl)phenyl]-~{N},~{N},4-trimethyl-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-5-carboxamide

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).