SEQ2FUN

BioLiP

PDB CCD ID: OIS
Number of entries in BioLiP: 2
Chemical formula: C34 H46 N6 O6 S2
InChI: InChI=1S/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,18,22-24,30-32,41,44H,15-17,19-21H2,1-5H3,(H,37,42)/b35-18+/t30-,31+,32-/m0/s1
InChIKey: PJLSJXTZOMOVBI-KKWNBLJUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1nc(cs1)CN2CCN(C2=O)[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](C[N@](CC(C)C)S(=O)(=O)c4ccc(cc4)\C=N\O)O
CACTVS 3.341CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N2CCN(Cc3csc(C)n3)C2=O)[S](=O)(=O)c4ccc(cc4)/C=N/O
ACDLabs 10.04O=S(=O)(c1ccc(\C=N\O)cc1)N(CC(C)C)CC(O)C(NC(=O)C(N2C(=O)N(CC2)Cc3nc(sc3)C)C(C)C)Cc4ccccc4
OpenEye OEToolkits 1.5.0Cc1nc(cs1)CN2CCN(C2=O)C(C(C)C)C(=O)NC(Cc3ccccc3)C(CN(CC(C)C)S(=O)(=O)c4ccc(cc4)C=NO)O
CACTVS 3.341CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](C(C)C)N2CCN(Cc3csc(C)n3)C2=O)[S](=O)(=O)c4ccc(cc4)C=NO
Name:(S)-N-((2S,3R)-3-HYDROXY-4-(4-((E)-(HYDROXYIMINO)METHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YL)-3-METHYL-2-(3 -((2-METHYLTHIAZOL-4-YL)METHYL)-2-OXOIMIDAZOLIDIN-1-YL)BUTANAMIDE;
OXIMINOARYLSULFONAMIDE
DrugBank: DB04748
ZINC: ZINC000150339775
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).