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BioLiP

PDB CCD ID: Y74
Number of entries in BioLiP: 2
Chemical formula: C34 H39 Cl N2 O10
InChI: InChI=1S/C34H39ClN2O10/c1-19(29-30(47-29)21-9-6-5-7-10-21)24-11-8-12-27(38)37-23(16-20-13-14-25(44-4)22(35)15-20)31(41)36-18-34(2,3)33(43)46-26(17-28(39)40)32(42)45-24/h5-10,12-15,19,23-24,26,29-30H,11,16-18H2,1-4H3,(H,36,41)(H,37,38)(H,39,40)/t19-,23+,24?,26+,29-,30?/m1/s1
InChIKey: GBIUNMWXQNMKGV-AUNCAALYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C1CC=CC(=O)NC(C(=O)NCC(C(=O)OC(C(=O)O1)CC(=O)O)(C)C)Cc2ccc(c(c2)Cl)OC)C3C(O3)c4ccccc4
CACTVS 3.385COc1ccc(C[C@@H]2NC(=O)\C=C/C[C@@H](OC(=O)[C@H](CC(O)=O)OC(=O)C(C)(C)CNC2=O)[C@@H](C)[C@H]3O[C@H]3c4ccccc4)cc1Cl
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=O)NCC(C(=O)O[C@H](C(=O)O1)CC(=O)O)(C)C)Cc2ccc(c(c2)Cl)OC)[C@@H]3[C@H](O3)c4ccccc4
CACTVS 3.385COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH](CC(O)=O)OC(=O)C(C)(C)CNC2=O)[CH](C)[CH]3O[CH]3c4ccccc4)cc1Cl
Name:2-[(3~{S},10~{R},13~{E},16~{S})-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-2,5,9,12-tetrakis(oxidanylidene)-16-[(1~{S})-1-[(2~{R},3~{R})-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-3-yl]ethanoic acid
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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