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BioLiP

PDB CCD ID: HBT
Number of entries in BioLiP: 2
Chemical formula: C17 H17 N3 O4 S
InChI: InChI=1S/C17H17N3O4S/c1-9-6-7-11-13(8-9)25-17(14(11)15(18)21)19-16(22)10-4-2-3-5-12(10)20(23)24/h2-5,9H,6-8H2,1H3,(H2,18,21)(H,19,22)/t9-/m0/s1
InChIKey: OBHKTNMETRQPKN-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CCc2c(sc(c2C(=O)N)NC(=O)c3ccccc3[N+](=O)[O-])C1
CACTVS 3.341C[C@H]1CCc2c(C1)sc(NC(=O)c3ccccc3[N+]([O-])=O)c2C(N)=O
CACTVS 3.341C[CH]1CCc2c(C1)sc(NC(=O)c3ccccc3[N+]([O-])=O)c2C(N)=O
OpenEye OEToolkits 1.5.0C[C@H]1CCc2c(sc(c2C(=O)N)NC(=O)c3ccccc3[N+](=O)[O-])C1
ACDLabs 10.04[O-][N+](=O)c1ccccc1C(=O)Nc2sc3c(c2C(=O)N)CCC(C3)C
Name:(6S)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
ZINC: ZINC000000687045
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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