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BioLiP

PDB CCD ID: ULC
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N2 O2 S
InChI: InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3
InChIKey: VPHPQNGOVQYUMG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1cccc(n1)OC)C(=S)Oc2ccc3c(c2)CCCC3
CACTVS 3.385COc1cccc(n1)N(C)C(=S)Oc2ccc3CCCCc3c2
Name:~{O}-(5,6,7,8-tetrahydronaphthalen-2-yl) ~{N}-(6-methoxypyridin-2-yl)-~{N}-methyl-carbamothioate
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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