BioLiP

PDB

BioLiP

PDB CCD ID:

6D8

Number of entries in BioLiP:

Chemical formula:

C18 H17 F4 N3 O3

InChI:

InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1

InChIKey:

ZBRAJOQFSNYJMF-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[C](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c3c[nH]nn3
OpenEye OEToolkits 2.0.4	CC(C)[C@](c1ccc2cc(c(cc2c1)OC(F)F)OC(F)F)(c3c[nH]nn3)O
CACTVS 3.385	CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c3c[nH]nn3
ACDLabs 12.01	c2c(c(cc3cc(C(c1cnnn1)(C(C)C)O)ccc23)OC(F)F)OC(F)F
OpenEye OEToolkits 2.0.4	CC(C)C(c1ccc2cc(c(cc2c1)OC(F)F)OC(F)F)(c3c[nH]nn3)O

Name:

VT-464;
(1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-1,2,3-triazol-4-yl)propan-1-ol

ChEMBL:

CHEMBL3264610

DrugBank:

DB12275

ZINC:

ZINC000139920592

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).