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BioLiP

PDB CCD ID: QAB
Number of entries in BioLiP: 0
Chemical formula: C9 H11 N O2 S
InChI: InChI=1S/C9H11NO2S/c10-8-7(9(11)12)5-3-1-2-4-6(5)13-8/h1-4,10H2,(H,11,12)
InChIKey: WYOLDVOOOYZSJM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1sc2CCCCc2c1C(O)=O
ACDLabs 12.01O=C(O)c1c2c(sc1N)CCCC2
OpenEye OEToolkits 1.7.2C1CCc2c(c(c(s2)N)C(=O)O)C1
Name:2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
ZINC: ZINC000004713681
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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