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BioLiP

PDB CCD ID: K9S
Number of entries in BioLiP: 1
Chemical formula: C9 H9 N S
InChI: InChI=1S/C9H9NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5,10H2
InChIKey: WHTPXNOFEHTZAD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCc1csc2ccccc12
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(cs2)CN
ACDLabs 12.01s2c1ccccc1c(c2)CN
Name:1-(1-BENZOTHIOPHEN-3-YL)METHANAMINE
ChEMBL: CHEMBL1922273
ZINC: ZINC000000158714
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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