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BioLiP

PDB CCD ID: XBM
Number of entries in BioLiP: 4
Chemical formula: C20 H23 Cl2 N3 O5 S
InChI: InChI=1S/C20H23Cl2N3O5S/c1-12(2)18(20(27)24-28)23-19(26)17(8-13-6-4-3-5-7-13)25-31(29,30)16-10-14(21)9-15(22)11-16/h3-7,9-12,17-18,25,28H,8H2,1-2H3,(H,23,26)(H,24,27)/t17-,18-/m0/s1
InChIKey: OEORWLJKQWVGLS-ROUUACIJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)N[S](=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)NO
ACDLabs 12.01C(C(NC(C(C)C)C(NO)=O)=O)(Cc1ccccc1)NS(=O)(=O)c2cc(cc(c2)Cl)Cl
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)NO)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c2cc(cc(c2)Cl)Cl
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NO)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c2cc(cc(c2)Cl)Cl
CACTVS 3.385CC(C)[CH](NC(=O)[CH](Cc1ccccc1)N[S](=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)NO
Name:N-[(3,5-dichlorophenyl)sulfonyl]-L-phenylalanyl-N-hydroxy-L-valinamide
ChEMBL: CHEMBL4757011
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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