BioLiP

PDB

BioLiP

PDB CCD ID:

G2X

Number of entries in BioLiP:

Chemical formula:

C18 H18 Cl F5 N6 O

InChI:

InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1

InChIKey:

ZUZPCOQWSYNWLU-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N[CH](C)C(F)(F)F
CACTVS 3.385	CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F
OpenEye OEToolkits 2.0.7	CC(C(F)(F)F)Nc1c(c(nc2n1ncn2)Cl)c3c(cc(cc3F)OCCCNC)F
OpenEye OEToolkits 2.0.7	C[C@@H](C(F)(F)F)Nc1c(c(nc2n1ncn2)Cl)c3c(cc(cc3F)OCCCNC)F

Name:

6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-N-[(2S)-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

ChEMBL:

CHEMBL1182714

DrugBank:

DB12533

ZINC:

ZINC000013981125

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).