BioLiP

PDB

BioLiP

PDB CCD ID:

A1AVF

Number of entries in BioLiP:

Chemical formula:

C27 H33 F N6 O2

InChI:

InChI=1S/C27H33FN6O2/c1-26(4-5-26)14-32-8-6-27(7-9-32)15-33(16-27)24-25(31-30-17-29-24)36-22-3-2-20(28)10-19(22)13-34-21-11-18(21)12-23(34)35/h2-3,10,17-18,21H,4-9,11-16H2,1H3/t18-,21-/m1/s1

InChIKey:

LRPNEYBAGFSHDQ-WIYYLYMNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CC1)CN2CCC3(CC2)CN(C3)c4c(nncn4)Oc5ccc(cc5CN6C7CC7CC6=O)F
OpenEye OEToolkits 2.0.7	CC1(CC1)CN2CCC3(CC2)CN(C3)c4c(nncn4)Oc5ccc(cc5CN6[C@@H]7C[C@@H]7CC6=O)F
CACTVS 3.385	CC1(CC1)CN2CCC3(CC2)CN(C3)c4ncnnc4Oc5ccc(F)cc5CN6[CH]7C[CH]7CC6=O
CACTVS 3.385	CC1(CC1)CN2CCC3(CC2)CN(C3)c4ncnnc4Oc5ccc(F)cc5CN6[C@@H]7C[C@@H]7CC6=O
ACDLabs 12.01	O=C1CC2CC2N1Cc1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC2)CC2(C)CC2)C1

Name:

(1R,5R)-2-({5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]phenyl}methyl)-2-azabicyclo[3.1.0]hexan-3-one

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).