BioLiP

PDB

BioLiP

PDB CCD ID:

A1I4L

Number of entries in BioLiP:

Chemical formula:

C21 H25 F2 N3 O3

InChI:

InChI=1S/C21H25F2N3O3/c22-15-2-1-14(16(23)6-15)5-13-7-21(8-13)11-26(12-21)20(28)25-4-3-18-17(9-25)24-19(27)10-29-18/h1-2,6,13,17-18H,3-5,7-12H2,(H,24,27)

InChIKey:

YFOJTINWOSRIHX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1F)F)CC2CC3(C2)CN(C3)C(=O)N4CCC5C(C4)NC(=O)CO5
OpenEye OEToolkits 2.0.7	c1cc(c(cc1F)F)CC2CC3(C2)CN(C3)C(=O)N4CC[C@H]5[C@@H](C4)NC(=O)CO5
CACTVS 3.385	Fc1ccc(CC2CC3(C2)CN(C3)C(=O)N4CC[CH]5OCC(=O)N[CH]5C4)c(F)c1
CACTVS 3.385	Fc1ccc(CC2CC3(C2)CN(C3)C(=O)N4CC[C@@H]5OCC(=O)N[C@@H]5C4)c(F)c1

Name:

(4~{a}~{R},8~{a}~{S})-6-[[6-[[2,4-bis(fluoranyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]carbonyl]-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-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).