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BioLiP

PDB CCD ID: TBO
Number of entries in BioLiP: 2
Chemical formula: C16 H20 Cl N3 S
InChI: InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKey: ZNFFMCYSMBXZQU-NSHDSACASA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04S=C2Nc1ccc(Cl)c3c1N2CC(N(C3)C\C=C(/C)C)C
OpenEye OEToolkits 1.5.0C[C@H]1CN2c3c(ccc(c3C[N@]1CC=C(C)C)Cl)NC2=S
OpenEye OEToolkits 1.5.0CC1CN2c3c(ccc(c3CN1CC=C(C)C)Cl)NC2=S
CACTVS 3.341C[CH]1CN2C(=S)Nc3ccc(Cl)c(CN1CC=C(C)C)c23
CACTVS 3.341C[C@H]1CN2C(=S)Nc3ccc(Cl)c(CN1CC=C(C)C)c23
Name:5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE;
TBO 8;
TIBO R86183
ChEMBL: CHEMBL58711
DrugBank: DB08600
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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