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BioLiP

PDB CCD ID: U0Z
Number of entries in BioLiP: 4
Chemical formula: C10 H10 N2 S
InChI: InChI=1S/C10H10N2S/c11-10-12-6-2-4-7-3-1-5-8(13-10)9(7)12/h1,3,5,11H,2,4,6H2/b11-10+
InChIKey: JHKKLXTWYNAHPM-ZHACJKMWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c3c(c1)SC(=N)N3CCC2
OpenEye OEToolkits 2.0.7[H]/N=C/1\N2CCCc3c2c(ccc3)S1
CACTVS 3.385N=C1Sc2cccc3CCCN1c23
Name:5,6-dihydro-2-imino-2H,4H-thiazolo(5,4,3-IJ)quinoline;
3-Thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-imine
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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