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BioLiP

PDB CCD ID: RHP
Number of entries in BioLiP: 2
Chemical formula: C12 H13 N O
InChI: InChI=1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/t12-/m1/s1
InChIKey: NRSDGDXUWMMUEV-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1ccc2CC[CH](NCC#C)c2c1
OpenEye OEToolkits 1.5.0C#CCNC1CCc2c1cc(cc2)O
CACTVS 3.341Oc1ccc2CC[C@@H](NCC#C)c2c1
OpenEye OEToolkits 1.5.0C#CCN[C@@H]1CCc2c1cc(cc2)O
ACDLabs 10.04Oc1ccc2c(c1)C(NCC#C)CC2
Name:(3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL;
5-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN
ChEMBL: CHEMBL371428
DrugBank: DB04307
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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