BioLiP

PDB

BioLiP

PDB CCD ID:

FRS

Number of entries in BioLiP:

Chemical formula:

C18 H17 F3 N10 O2 S

InChI:

InChI=1S/C18H17F3N10O2S/c1-9-4-11(14(33-9)18(19,20)21)28-16(32)30-17-23-6-10(34-17)2-3-22-12-5-13(25-7-24-12)29-15-26-8-27-31-15/h4-8H,2-3H2,1H3,(H2,23,28,30,32)(H3,22,24,25,26,27,29,31)

InChIKey:

KNTGXMNWVXZIMW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cc(c(o1)C(F)(F)F)NC(=O)N=C2NC=C(S2)CCNc3cc(ncn3)Nc4nc[nH]n4
OpenEye OEToolkits 1.5.0	Cc1cc(c(o1)C(F)(F)F)NC(=O)/N=C\2/NC=C(S2)CCNc3cc(ncn3)Nc4nc[nH]n4
ACDLabs 10.04	O=C(\N=C1/SC(=CN1)CCNc3ncnc(Nc2ncnn2)c3)Nc4cc(oc4C(F)(F)F)C
CACTVS 3.341	Cc1oc(c(NC(=O)N=C2NC=C(CCNc3cc(Nc4n[nH]cn4)ncn3)S2)c1)C(F)(F)F

Name:

1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-1,3-thiazol-2(3H)-ylidene]urea

ChEMBL:

CHEMBL1092830

DrugBank:

DB07789

ZINC:

ZINC000034285233

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).