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BioLiP

PDB CCD ID: O2B
Number of entries in BioLiP: 4
Chemical formula: C28 H33 N9 O
InChI: InChI=1S/C28H33N9O/c1-17(2)30-26-28-34-33-20(5)36(28)15-23(31-26)27-32-22-14-29-25(35-11-12-38-16-18(35)3)13-24(22)37(27)19(4)21-9-7-6-8-10-21/h6-10,13-15,17-19H,11-12,16H2,1-5H3,(H,30,31)/t18-,19-/m0/s1
InChIKey: PPMNCASBGOVBMV-OALUTQOASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3[C@@H](C)c5ccccc5)N6CCOC[C@@H]6C
CACTVS 3.385CC(C)Nc1nc(cn2c(C)nnc12)c3nc4cnc(cc4n3[CH](C)c5ccccc5)N6CCOC[CH]6C
CACTVS 3.385CC(C)Nc1nc(cn2c(C)nnc12)c3nc4cnc(cc4n3[C@@H](C)c5ccccc5)N6CCOC[C@@H]6C
OpenEye OEToolkits 2.0.7Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3C(C)c5ccccc5)N6CCOCC6C
Name:3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
ChEMBL: CHEMBL3959056
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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