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BioLiP

PDB CCD ID: RM2
Number of entries in BioLiP: 2
Chemical formula: C12 H13 N O
InChI: InChI=1S/C12H13NO/c1-2-8-13-11-7-6-10-9(11)4-3-5-12(10)14/h2-5,8,11,14H,1,6-7H2/b13-8+/t11-/m1/s1
InChIKey: OFWOPQIDDNCCLL-KAQJVSAMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1cccc2[CH](CCc12)N=CC=C
OpenEye OEToolkits 1.5.0C=CC=NC1CCc2c1cccc2O
OpenEye OEToolkits 1.5.0C=C\C=N\[C@@H]1CCc2c1cccc2O
CACTVS 3.341Oc1cccc2[C@@H](CCc12)N=CC=C
ACDLabs 10.04Oc1cccc2c1CCC2/N=C/C=C
Name:4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN
DrugBank: DB08480
ZINC: ZINC000038425445
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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