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BioLiP Library

PDB CCD ID: 9Z8
Number of entries in BioLiP: 4
Chemical formula: C14 H20 N2 O2 S
InChI: InChI=1S/C14H20N2O2S/c17-13(16-12-7-3-1-4-8-12)9-5-2-6-10-15-14(18)11-19/h1,3-4,7-8,19H,2,5-6,9-11H2,(H,15,18)(H,16,17)
InChIKey: ICMLRCZXRBTKLJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccccc1)CCCCCNC(=O)CS
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)CCCCCNC(=O)CS
CACTVS 3.385SCC(=O)NCCCCCC(=O)Nc1ccccc1
Name:6-(2-Mercaptoacetylamino)-N-phenylhexanamide
ChEMBL: CHEMBL178727
ZINC: ZINC000013609328
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)(download the PDF file).
  • 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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