BioLiP

PDB

BioLiP

PDB CCD ID:

MKG

Number of entries in BioLiP:

Chemical formula:

C24 H27 F2 N3 O3

InChI:

InChI=1S/C24H27F2N3O3/c1-16(28-22(30)17-5-7-19(25)8-6-17)15-29-11-9-24(10-12-29)21(14-27-23(31)32-24)18-3-2-4-20(26)13-18/h2-8,13,16,21H,9-12,14-15H2,1H3,(H,27,31)(H,28,30)/t16-,21-/m0/s1

InChIKey:

QLCFHHJOCOKGIV-KKSFZXQISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(CN1CCC2(CC1)C(CNC(=O)O2)c3cccc(c3)F)NC(=O)c4ccc(cc4)F
OpenEye OEToolkits 2.0.7	C[C@@H](CN1CCC2(CC1)[C@@H](CNC(=O)O2)c3cccc(c3)F)NC(=O)c4ccc(cc4)F
ACDLabs 12.01	N3(CCC1(OC(=O)NCC1c2cc(ccc2)F)CC3)CC(C)NC(=O)c4ccc(cc4)F
CACTVS 3.385	C[CH](CN1CCC2(CC1)OC(=O)NC[CH]2c3cccc(F)c3)NC(=O)c4ccc(F)cc4
CACTVS 3.385	C[C@@H](CN1CCC2(CC1)OC(=O)NC[C@H]2c3cccc(F)c3)NC(=O)c4ccc(F)cc4

Name:

4-fluoro-N-{(2S)-1-[(5R)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}benzamide

ChEMBL:

CHEMBL5085284

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).