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BioLiP

PDB CCD ID: UK7
Number of entries in BioLiP: 4
Chemical formula: C18 H19 N3 O S
InChI: InChI=1S/C18H19N3OS/c19-10-12-4-5-15-16(11-21(6-7-22)17(15)8-12)13-2-1-3-14(9-13)18(20)23/h1-5,8-9,11,22H,6-7,10,19H2,(H2,20,23)
InChIKey: CIMSFIOQZTXZEP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=S)N)c2cn(c3c2ccc(c3)CN)CCO
ACDLabs 12.01C(=S)(N)c3cc(c2c1c(cc(cc1)CN)n(c2)CCO)ccc3
CACTVS 3.385NCc1ccc2c(c1)n(CCO)cc2c3cccc(c3)C(N)=S
Name:3-[6-(aminomethyl)-1-(2-hydroxyethyl)-1H-indol-3-yl]benzene-1-carbothioamide
ChEMBL: CHEMBL4546073
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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