BioLiP

PDB

BioLiP

PDB CCD ID:

A1AVG

Number of entries in BioLiP:

Chemical formula:

C28 H35 F N6 O3

InChI:

InChI=1S/C28H35FN6O3/c1-27(6-7-27)15-33-10-8-28(9-11-33)16-34(17-28)24-25(32-31-18-30-24)38-23-5-2-19(29)12-22(23)26(36)35-20-3-4-21(35)14-37-13-20/h2,5,12,18,20-21H,3-4,6-11,13-17H2,1H3/t20-,21+

InChIKey:

DBKDYJJSZDWBCU-OYRHEFFESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(CC1)CN2CCC3(CC2)CN(C3)c4ncnnc4Oc5ccc(F)cc5C(=O)N6[C@H]7CC[C@@H]6COC7
OpenEye OEToolkits 2.0.7	CC1(CC1)CN2CCC3(CC2)CN(C3)c4c(nncn4)Oc5ccc(cc5C(=O)N6[C@@H]7CC[C@H]6COC7)F
CACTVS 3.385	CC1(CC1)CN2CCC3(CC2)CN(C3)c4ncnnc4Oc5ccc(F)cc5C(=O)N6[CH]7CC[CH]6COC7
ACDLabs 12.01	CC1(CC1)CN1CCC2(CC1)CN(C2)c1ncnnc1Oc1ccc(F)cc1C(=O)N1C2CCC1COC2
OpenEye OEToolkits 2.0.7	CC1(CC1)CN2CCC3(CC2)CN(C3)c4c(nncn4)Oc5ccc(cc5C(=O)N6C7CCC6COC7)F

Name:

{5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]phenyl}[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone

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).