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BioLiP

PDB CCD ID: MCJ
Number of entries in BioLiP: 1
Chemical formula: C30 H29 N3 O16
InChI: InChI=1S/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)/t16-,17+,18-/m0/s1
InChIKey: NTWRWGRCGVKQNS-KSZLIROESA-N
SMILES:
SoftwareSMILES
CACTVS 3.352OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH](NC(=O)c2cccc(O)c2O)C(=O)OC[CH](NC(=O)c3cccc(O)c3O)C(O)=O
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)O)O)C(=O)NC(CO)C(=O)OCC(C(=O)OCC(C(=O)O)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O
ACDLabs 11.02O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(NC(=O)c2cccc(O)c2O)COC(=O)C(NC(=O)c3cccc(O)c3O)CO
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)OC[C@H](C(=O)O)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O
CACTVS 3.352OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(=O)OC[C@@H](NC(=O)c3cccc(O)c3O)C(O)=O
Name:N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-({N-[(2,3-dihydroxyphenyl)carbonyl]-L-seryl}oxy)propanoyl]-D-serine
ZINC: ZINC000058638937
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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