BioLiP

PDB

BioLiP

PDB CCD ID:

XOR

Number of entries in BioLiP:

Chemical formula:

C19 H14 F6 N4 O3

InChI:

InChI=1S/C19H14F6N4O3/c20-11-3-9(29-17-28-6-18(22,7-30)8-31-17)4-12(21)15(11)32-13-1-2-26-16-14(13)10(5-27-16)19(23,24)25/h1-5,30H,6-8H2,(H,26,27)(H,28,29)/t18-/m1/s1

InChIKey:

PYDVLJUXRPAWOU-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnc2c(c1Oc3c(cc(cc3F)NC4=NCC(CO4)(CO)F)F)c(c[nH]2)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cnc2c(c1Oc3c(cc(cc3F)NC4=NC[C@](CO4)(CO)F)F)c(c[nH]2)C(F)(F)F
CACTVS 3.385	OC[C@@]1(F)COC(=NC1)Nc2cc(F)c(Oc3ccnc4[nH]cc(c34)C(F)(F)F)c(F)c2
CACTVS 3.385	OC[C]1(F)COC(=NC1)Nc2cc(F)c(Oc3ccnc4[nH]cc(c34)C(F)(F)F)c(F)c2

Name:

[(5~{R})-2-[[3,5-bis(fluoranyl)-4-[[3-(trifluoromethyl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]amino]-5-fluoranyl-4,6-dihydro-1,3-oxazin-5-yl]methanol

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).