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BioLiP

PDB CCD ID: XU8
Number of entries in BioLiP: 2
Chemical formula: C18 H24 N4 O3 S
InChI: InChI=1S/C18H24N4O3S/c1-18(2,3)14-6-4-13(5-7-14)11-26-12-16(23)19-8-15-9-22(21-20-15)10-17(24)25/h4-7,9H,8,10-12H2,1-3H3,(H,19,23)(H,24,25)
InChIKey: HCTZVVOCYIXIAH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1ccc(CSCC(=O)NCc2cn(CC(O)=O)nn2)cc1
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)CSCC(=O)NCc2cn(nn2)CC(=O)O
ACDLabs 12.01OC(=O)Cn1cc(CNC(=O)CSCc2ccc(cc2)C(C)(C)C)nn1
Name:{4-[(2-{[(4-tert-butylphenyl)methyl]sulfanyl}acetamido)methyl]-1H-1,2,3-triazol-1-yl}acetic acid
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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