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BioLiP

PDB CCD ID: EXQ
Number of entries in BioLiP: 4
Chemical formula: C21 H23 N2 S
InChI: InChI=1S/C21H22N2S/c1-4-23-19-8-5-15(12-22-3)10-18(19)17-7-6-16(11-20(17)23)21-9-14(2)13-24-21/h5-11,13,22H,4,12H2,1-3H3/p+1
InChIKey: JGJSOWKZKLYSTB-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4scc(C)c4
OpenEye OEToolkits 2.0.6CCn1c2ccc(cc2c3c1cc(cc3)c4cc(cs4)C)C[NH2+]C
Name:[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium
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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