SEQ2FUN

BioLiP

PDB CCD ID: IZF
Number of entries in BioLiP: 1
Chemical formula: C31 H34 Cl N3 O10 S2
InChI: InChI=1S/C31H34ClN3O10S2/c1-44-31(39)29-25(36)11-8-12-26(29)45-16-7-3-6-15-33-30(38)24(34-46(40,41)21-9-4-2-5-10-21)18-20-13-14-22(23(32)17-20)27-19-28(37)35-47(27,42)43/h2,4-5,8-14,17,24,27,34,36H,3,6-7,15-16,18-19H2,1H3,(H,33,38)(H,35,37)/t24-,27-/m0/s1
InChIKey: LZJDVHWALQMKBR-IGKIAQTJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC(=O)c1c(cccc1OCCCCCNC(=O)C(Cc2ccc(c(c2)Cl)C3CC(=O)NS3(=O)=O)NS(=O)(=O)c4ccccc4)O
OpenEye OEToolkits 1.5.0COC(=O)c1c(cccc1OCCCCCNC(=O)[C@H](Cc2ccc(c(c2)Cl)[C@@H]3CC(=O)NS3(=O)=O)NS(=O)(=O)c4ccccc4)O
CACTVS 3.341COC(=O)c1c(O)cccc1OCCCCCNC(=O)[CH](Cc2ccc([CH]3CC(=O)N[S]3(=O)=O)c(Cl)c2)N[S](=O)(=O)c4ccccc4
CACTVS 3.341COC(=O)c1c(O)cccc1OCCCCCNC(=O)[C@H](Cc2ccc([C@@H]3CC(=O)N[S]3(=O)=O)c(Cl)c2)N[S](=O)(=O)c4ccccc4
ACDLabs 10.04O=C4NS(=O)(=O)C(c1ccc(cc1Cl)CC(C(=O)NCCCCCOc2cccc(O)c2C(=O)OC)NS(=O)(=O)c3ccccc3)C4
Name:METHYL 2-{[5-({3-CHLORO-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]-N-(PHENYLSULFONYL)-L-PHENYLALANYL}AMINO)PENTYL]OXY}-6-HYDROXYBENZOATE
ZINC: ZINC000024718121
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).