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BioLiP

PDB CCD ID: 3Q5
Number of entries in BioLiP: 1
Chemical formula: C22 H30 N8 O2
InChI: InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m0/s1
InChIKey: GAMJJHMLLXIWRZ-GXTWGEPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@H]1CC[C@H](C[N@]1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.7.0CC1CCC(CN1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)NC(=O)OC(C)(C)C
CACTVS 3.370C[CH]1CC[CH](CN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C
CACTVS 3.370C[C@H]1CC[C@H](CN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C
ACDLabs 12.01O=C(OC(C)(C)C)NC4CCC(N(c3nc(nc(c1ccc2c(N)nnc2c1)c3)N)C4)C
Name:tert-butyl {(3R,6S)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl}carbamate
ChEMBL: CHEMBL1614776
ZINC: ZINC000064502326
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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