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BioLiP

PDB CCD ID: 4CR
Number of entries in BioLiP: 2
Chemical formula: C17 H23 N2 O2
InChI: InChI=1S/C17H23N2O2/c1-5-12-19(4)15-11-10-14-13(15)8-7-9-16(14)21-17(20)18(3)6-2/h5,7-9,12,15H,1,6,10-11H2,2-4H3/q+1/b19-12+/t15-/m1/s1
InChIKey: OETCNLZUDQXQBD-IYSPOMMRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCN(C)C(=O)Oc1cccc2[CH](CCc12)[N+](C)=CC=C
OpenEye OEToolkits 1.5.0CCN(C)C(=O)Oc1cccc2c1CCC2[N+](=CC=C)C
CACTVS 3.341CCN(C)C(=O)Oc1cccc2[C@@H](CCc12)\[N+](C)=C\C=C
OpenEye OEToolkits 1.5.0CCN(C)C(=O)Oc1cccc2c1CC[C@H]2/[N+](=C/C=C)/C
ACDLabs 10.04O=C(Oc1cccc2c1CCC2[N+](=C\C=C)\C)N(CC)C
Name:(1R)-4-({[ETHYL(METHYL)AMINO]CARBONYL}OXY)-N-METHYL-N-[(1E)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM
ZINC: ZINC000038425444
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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