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BioLiP

PDB CCD ID: 42F
Number of entries in BioLiP: 2
Chemical formula: C16 H20 I N O2
InChI: InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChIKey: SIIICDNNMDMWCI-YJNKXOJESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c3ccc(I)cc3)N2C
OpenEye OEToolkits 1.9.2CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c3ccc(cc3)I)C(=O)OC
OpenEye OEToolkits 1.9.2CN1C2CCC1C(C(C2)c3ccc(cc3)I)C(=O)OC
CACTVS 3.385COC(=O)[CH]1[CH]2CC[CH](C[CH]1c3ccc(I)cc3)N2C
ACDLabs 12.01Ic1ccc(cc1)C3CC2N(C)C(CC2)C3C(=O)OC
Name:methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
ChEMBL: CHEMBL215376
ZINC: ZINC000003785745
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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