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BioLiP

PDB CCD ID: 3Q6
Number of entries in BioLiP: 1
Chemical formula: C22 H30 N8 O2
InChI: InChI=1S/C22H30N8O2/c1-12-7-14(25-21(31)32-22(2,3)4)11-30(10-12)18-9-16(26-20(24)27-18)13-5-6-15-17(8-13)28-29-19(15)23/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14-/m1/s1
InChIKey: YEIVLMDWYXFKHN-TZMCWYRMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1CC(CN(C1)c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.7.0C[C@@H]1C[C@H](C[N@](C1)c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)NC(=O)OC(C)(C)C
CACTVS 3.370C[C@@H]1C[C@H](CN(C1)c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C
CACTVS 3.370C[CH]1C[CH](CN(C1)c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C
ACDLabs 12.01O=C(OC(C)(C)C)NC4CC(C)CN(c3nc(nc(c1ccc2c(N)nnc2c1)c3)N)C4
Name:tert-butyl {(3R,5R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl}carbamate
ChEMBL: CHEMBL1614777
ZINC: ZINC000064746497
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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