BioLiP

PDB

BioLiP

PDB CCD ID:

VP6

Number of entries in BioLiP:

Chemical formula:

C21 H23 F N4 O2

InChI:

InChI=1S/C21H23FN4O2/c1-21(2,28)14-6-5-12-8-17(25-16(12)9-14)20(27)26-7-3-4-13-10-24-19(23)18(22)15(13)11-26/h5-6,8-10,25,28H,3-4,7,11H2,1-2H3,(H2,23,24)

InChIKey:

GKQSKUWMVJZQIF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(c1ccc2cc([nH]c2c1)C(=O)N3CCCc4cnc(c(c4C3)F)N)O
CACTVS 3.385	CC(C)(O)c1ccc2cc([nH]c2c1)C(=O)N3CCCc4cnc(N)c(F)c4C3

Name:

(3-azanyl-4-fluoranyl-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-oxidanylpropan-2-yl)-1H-indol-2-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).