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BioLiP

PDB CCD ID: 3Q3
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N8 O2
InChI: InChI=1S/C22H22N8O2/c23-20-15-7-6-13(10-17(15)28-29-20)16-11-19(27-22(24)26-16)30-8-9-32-18(12-30)21(31)25-14-4-2-1-3-5-14/h1-7,10-11,18H,8-9,12H2,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t18-/m0/s1
InChIKey: NCSQDKMOKNQGSG-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)NC(=O)C2CN(CCO2)c3cc(nc(n3)N)c4ccc5c(c4)n[nH]c5N
OpenEye OEToolkits 1.7.0c1ccc(cc1)NC(=O)[C@@H]2C[N@@](CCO2)c3cc(nc(n3)N)c4ccc5c(c4)n[nH]c5N
CACTVS 3.370Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCO[C@@H](C4)C(=O)Nc5ccccc5
CACTVS 3.370Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCO[CH](C4)C(=O)Nc5ccccc5
ACDLabs 12.01O=C(Nc1ccccc1)C5OCCN(c4nc(nc(c3ccc2c(N)nnc2c3)c4)N)C5
Name:(2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenylmorpholine-2-carboxamide
ChEMBL: CHEMBL1614774
ZINC: ZINC000064502324
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)(download the PDF file).
  • 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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