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BioLiP

PDB CCD ID: 6TA
Number of entries in BioLiP: 2
Chemical formula: C21 H30 N4 O3
InChI: InChI=1S/C21H30N4O3/c1-20(2,3)28-19(27)24-8-5-21(6-9-24)10-17(21)12-23-18(26)25-13-15-4-7-22-11-16(15)14-25/h4,7,11,17H,5-6,8-10,12-14H2,1-3H3,(H,23,26)/t17-/m1/s1
InChIKey: DLHHFYXNVIMXSY-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N1CCC2(CC1)C[CH]2CNC(=O)N3Cc4ccncc4C3
CACTVS 3.385
OpenEye OEToolkits 2.0.5		CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]2CNC(=O)N3Cc4ccncc4C3
OpenEye OEToolkits 2.0.5CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)N3Cc4ccncc4C3
Name:~{tert}-butyl (2~{S})-2-[(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylcarbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
ChEMBL: CHEMBL3948584
ZINC: ZINC000205799034
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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