BioLiP

PDB

BioLiP

PDB CCD ID:

A1BU5

Number of entries in BioLiP:

Chemical formula:

C15 H15 F2 N3 O2

InChI:

InChI=1S/C15H15F2N3O2/c1-15(2,13(16)17)14(21)20-7-9-3-11(20)10-6-19-5-8(4-18)12(10)22-9/h5-6,9,11,13H,3,7H2,1-2H3/t9-,11-/m0/s1

InChIKey:

SZIVRWFIJWGRAP-ONGXEEELSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)(C(F)F)C(=O)N1C[C@@H]2C[C@H]1c3cncc(c3O2)C#N
CACTVS 3.385	CC(C)(C(F)F)C(=O)N1C[C@@H]2C[C@H]1c3cncc(C#N)c3O2
ACDLabs 14.52	FC(F)C(C)(C)C(=O)N1CC2CC1c1cncc(C#N)c1O2
OpenEye OEToolkits 3.1.0.0	CC(C)(C(F)F)C(=O)N1CC2CC1c3cncc(c3O2)C#N
CACTVS 3.385	CC(C)(C(F)F)C(=O)N1C[CH]2C[CH]1c3cncc(C#N)c3O2

Name:

(2S,5S)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-2,5-methanopyrido[3,4-f][1,4]oxazepine-9-carbonitrile

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).