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BioLiP

PDB CCD ID: 3Q2
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N7 O
InChI: InChI=1S/C16H19N7O/c1-9-8-24-5-4-23(9)14-7-12(19-16(18)20-14)10-2-3-11-13(6-10)21-22-15(11)17/h2-3,6-7,9H,4-5,8H2,1H3,(H3,17,21,22)(H2,18,19,20)/t9-/m1/s1
InChIKey: WNVXQKKSIHKYCX-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1COCCN1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N
OpenEye OEToolkits 1.7.0C[C@@H]1COCC[N@@]1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N
ACDLabs 12.01n3c(nc(c2ccc1c(N)nnc1c2)cc3N4C(COCC4)C)N
CACTVS 3.370C[C@@H]1COCCN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3
CACTVS 3.370C[CH]1COCCN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3
Name:6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl}-2H-indazol-3-amine
ChEMBL: CHEMBL1614773
ZINC: ZINC000064502328
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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