BioLiP

PDB

BioLiP

PDB CCD ID:

382

Number of entries in BioLiP:

Chemical formula:

C22 H23 F2 N7 O

InChI:

InChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1

InChIKey:

VYJOAYZRCNHDNG-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)Cc2nc3c(o2)ccnc3NCC(C4CCCCN4)(F)F)n5cncn5
CACTVS 3.341	FC(F)(CNc1nccc2oc(Cc3ccccc3n4cncn4)nc12)[C@H]5CCCCN5
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)Cc2nc3c(o2)ccnc3NCC([C@H]4CCCCN4)(F)F)n5cncn5
CACTVS 3.341	FC(F)(CNc1nccc2oc(Cc3ccccc3n4cncn4)nc12)[CH]5CCCCN5
ACDLabs 10.04	FC(F)(C1NCCCC1)CNc3nccc2oc(nc23)Cc5ccccc5n4ncnc4

Name:

(R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO-2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE;
N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE

DrugBank:

DB04591

ZINC:

ZINC000012504434

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).