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BioLiP

PDB CCD ID: N23
Number of entries in BioLiP: 2
Chemical formula: C16 H16 N2 O S
InChI: InChI=1S/C16H16N2OS/c1-11-12(13-5-2-3-6-14(13)18-11)8-9-17-16(19)15-7-4-10-20-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)
InChIKey: ACAKNPKRLPMONU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c2ccccc2[nH]1)CCNC(=O)c3cccs3
ACDLabs 10.04O=C(NCCc2c1ccccc1nc2C)c3sccc3
CACTVS 3.341Cc1[nH]c2ccccc2c1CCNC(=O)c3sccc3
Name:N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide
ChEMBL: CHEMBL1234574
DrugBank: DB08235
ZINC: ZINC000000140471
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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