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BioLiP

PDB CCD ID: UZM
Number of entries in BioLiP: 1
Chemical formula: C14 H18 Cl2 N2 O3 S
InChI: InChI=1S/C14H18Cl2N2O3S/c15-10-2-3-11(12(16)8-10)9(7-14(20)18-21)6-13(19)17-4-1-5-22/h2-3,8-9,21-22H,1,4-7H2,(H,17,19)(H,18,20)/t9-/m0/s1
InChIKey: IGKGDGVXYQXVLZ-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)Cl)C(CC(=O)NCCCS)CC(=O)NO
CACTVS 3.385ONC(=O)C[CH](CC(=O)NCCCS)c1ccc(Cl)cc1Cl
ACDLabs 12.01c1c(cc(c(c1)C(CC(NO)=O)CC(=O)NCCCS)Cl)Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)Cl)[C@@H](CC(=O)NCCCS)CC(=O)NO
CACTVS 3.385ONC(=O)C[C@H](CC(=O)NCCCS)c1ccc(Cl)cc1Cl
Name:(3S)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-(3-sulfanylpropyl)pentanediamide
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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