SEQ2FUN

BioLiP

PDB CCD ID: 7KG
Number of entries in BioLiP: 1
Chemical formula: C17 H21 F N6 O
InChI: InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1
InChIKey: MJHOMTRKVMKCNE-NWDGAFQWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c4CNC(=O)c24
ACDLabs 12.01c1(cn(C)nc1)c2c4c(c(c(n2)NC3CCCCC3N)F)CNC4=O
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2c3c(c(c(n2)NC4CCCCC4N)F)CNC3=O
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2c3c(c(c(n2)N[C@@H]4CCCC[C@@H]4N)F)CNC3=O
CACTVS 3.385Cn1cc(cn1)c2nc(N[CH]3CCCC[CH]3N)c(F)c4CNC(=O)c24
Name:6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one
ChEMBL: CHEMBL3979920
DrugBank: DB16849
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).