SEQ2FUN

BioLiP

PDB CCD ID: FH5
Number of entries in BioLiP: 1
Chemical formula: C17 H20 Cl N7 O
InChI: InChI=1S/C17H20ClN7O/c1-9-12(8-24(3)23-9)16-21-14-15(13(18)6-19-17(14)22-16)25-5-4-11(7-25)20-10(2)26/h6,8,11H,4-5,7H2,1-3H3,(H,20,26)(H,19,21,22)/t11-/m0/s1
InChIKey: XDTMWNUVKUHOQV-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(N4CC[CH](C4)NC(C)=O)c3n2
CACTVS 3.385Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(N4CC[C@@H](C4)NC(C)=O)c3n2
ACDLabs 12.01O=C(NC4CCN(c1c2nc(nc2ncc1Cl)c3cn(nc3C)C)C4)C
OpenEye OEToolkits 1.9.2Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)N4CCC(C4)NC(=O)C
OpenEye OEToolkits 1.9.2Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)N4CC[C@@H](C4)NC(=O)C
Name:(S)-N-(1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)acetamide
ChEMBL: CHEMBL3087776
ZINC: ZINC000095921384
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).