SEQ2FUN

BioLiP

PDB CCD ID: XC1
Number of entries in BioLiP: 1
Chemical formula: C17 H25 Cl2 N3 O5 S
InChI: InChI=1S/C17H25Cl2N3O5S/c1-4-6-14(16(23)21-25)20-17(24)15(10(3)5-2)22-28(26,27)13-8-11(18)7-12(19)9-13/h7-10,14-15,22,25H,4-6H2,1-3H3,(H,20,24)(H,21,23)/t10-,14-,15-/m0/s1
InChIKey: VNYSFABAYGTWDO-LKTVYLICSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC[C@@H](C(=O)NO)NC(=O)[C@H]([C@@H](C)CC)NS(=O)(=O)c1cc(cc(c1)Cl)Cl
CACTVS 3.385CCC[C@H](NC(=O)[C@@H](N[S](=O)(=O)c1cc(Cl)cc(Cl)c1)[C@@H](C)CC)C(=O)NO
CACTVS 3.385CCC[CH](NC(=O)[CH](N[S](=O)(=O)c1cc(Cl)cc(Cl)c1)[CH](C)CC)C(=O)NO
ACDLabs 12.01C(C(CC)C)(C(=O)NC(C(=O)NO)CCC)NS(c1cc(cc(c1)Cl)Cl)(=O)=O
OpenEye OEToolkits 2.0.7CCCC(C(=O)NO)NC(=O)C(C(C)CC)NS(=O)(=O)c1cc(cc(c1)Cl)Cl
Name:N-[(3,5-dichlorophenyl)sulfonyl]-L-isoleucyl-N-hydroxy-L-norvalinamide
ChEMBL: CHEMBL4757181
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).