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BioLiP

PDB CCD ID: AXX
Number of entries in BioLiP: 2
Chemical formula: C13 H16 N2 O2 S
InChI: InChI=1S/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17)
InChIKey: VATFNEMGBRWLHI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(c1c3c(sc1NC(=O)C2CC2)CCCC3)N
CACTVS 3.341NC(=O)c1c(NC(=O)C2CC2)sc3CCCCc13
OpenEye OEToolkits 1.5.0C1CCc2c(c(c(s2)NC(=O)C3CC3)C(=O)N)C1
Name:2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
ChEMBL: CHEMBL379367
DrugBank: DB07398
ZINC: ZINC000000035547
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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