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BioLiP

PDB CCD ID: CG9
Number of entries in BioLiP: 2
Chemical formula: C23 H21 N7 O
InChI: InChI=1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1Nc2c3nccn3cc(n2)c4ccc5cn[nH]c5c4)N6CCOCC6
ACDLabs 12.01n2cc1ccc(cc1n2)c4nc(c3nccn3c4)Nc6ccc(N5CCOCC5)cc6
CACTVS 3.385C1CN(CCO1)c2ccc(Nc3nc(cn4ccnc34)c5ccc6cn[nH]c6c5)cc2
Name:6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
ChEMBL: CHEMBL3265032
DrugBank: DB12121
ZINC: ZINC000098208742
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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