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BioLiP

PDB CCD ID: 62J
Number of entries in BioLiP: 2
Chemical formula: C20 H25 N O2 S
InChI: InChI=1S/C20H25NO2S/c1-23-20(22)17-7-5-15(6-8-17)12-21-13-16-3-2-4-18(11-16)19-9-10-24-14-19/h2-4,9-11,14-15,17,21H,5-8,12-13H2,1H3/t15-,17+
InChIKey: YJJNZSNCUYMDTL-WOVMCDHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4COC(=O)C1CCC(CC1)CNCc2cccc(c2)c3ccsc3
CACTVS 3.385COC(=O)[CH]1CC[CH](CC1)CNCc2cccc(c2)c3cscc3
ACDLabs 12.01C1C(C(=O)OC)CCC(C1)CNCc3cc(c2ccsc2)ccc3
CACTVS 3.385COC(=O)[C@H]1CC[C@H](CC1)CNCc2cccc(c2)c3cscc3
Name:methyl cis-4-({[3-(thiophen-3-yl)benzyl]amino}methyl)cyclohexanecarboxylate
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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