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BioLiP

PDB CCD ID: F20
Number of entries in BioLiP: 1
Chemical formula: C28 H28 N4 O6 S
InChI: InChI=1S/C28H28N4O6S/c29-26(34)22(15-19-11-13-20(14-12-19)24-17-25(33)32-39(24,37)38)30-28(36)23(16-18-7-3-1-4-8-18)31-27(35)21-9-5-2-6-10-21/h1-14,22-24H,15-17H2,(H2,29,34)(H,30,36)(H,31,35)(H,32,33)/t22-,23-,24-/m0/s1
InChIKey: ZSFPNCCMRAHJSA-HJOGWXRNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)NS3(=O)=O)C(=O)N)NC(=O)c4ccccc4
ACDLabs 10.04O=C4NS(=O)(=O)C(c1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)c2ccccc2)Cc3ccccc3)C4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)NC(Cc2ccc(cc2)C3CC(=O)NS3(=O)=O)C(=O)N)NC(=O)c4ccccc4
CACTVS 3.341NC(=O)[C@H](Cc1ccc(cc1)[C@@H]2CC(=O)N[S]2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccccc4
CACTVS 3.341NC(=O)[CH](Cc1ccc(cc1)[CH]2CC(=O)N[S]2(=O)=O)NC(=O)[CH](Cc3ccccc3)NC(=O)c4ccccc4
Name:N-BENZOYL-L-PHENYLALANYL-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]-L-PHENYLALANINAMIDE;
ISOTHIAZOLIDINONE ANALOG
ZINC: ZINC000014953973
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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