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BioLiP

PDB CCD ID: 8XL
Number of entries in BioLiP: 5
Chemical formula: C11 H8 N2
InChI: InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H/b7-6-
InChIKey: JQMYMZZLIOIXEO-SREVYHEPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[C-]#[N+]/C=C\c1c[nH]c2c1cccc2
CACTVS 3.385[C-]#[N+]C=Cc1c[nH]c2ccccc12
CACTVS 3.385[C-]#[N+]\C=C/c1c[nH]c2ccccc12
OpenEye OEToolkits 1.7.6[C-]#[N+]C=Cc1c[nH]c2c1cccc2
ACDLabs 12.01c2ccc1c([C@H]=[C@H][N+]#[C-])cnc1c2
Name:3-[(Z)-2-isocyanoethenyl]-1H-indole
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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