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BioLiP

PDB CCD ID: DDT
Number of entries in BioLiP: 2
Chemical formula: C33 H33 N3 O7 S2
InChI: InChI=1S/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m0/s1
InChIKey: LUBOPDUYHWABFG-NDEPHWFRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc3ccc(cc3)OS(=O)(=O)c4cccc5c4cccc5N(C)C)C(=O)O
CACTVS 3.341CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](Cc3ccc(O[S](=O)(=O)c4cccc5c(cccc45)N(C)C)cc3)C(O)=O
ACDLabs 10.04O=S(=O)(Oc1ccc(cc1)CC(C(=O)O)NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)c5c4cccc(N(C)C)c4ccc5
CACTVS 3.341CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](Cc3ccc(O[S](=O)(=O)c4cccc5c(cccc45)N(C)C)cc3)C(O)=O
OpenEye OEToolkits 1.5.0CN(C)c1cccc2c1cccc2S(=O)(=O)NC(Cc3ccc(cc3)OS(=O)(=O)c4cccc5c4cccc5N(C)C)C(=O)O
Name:N,O-DIDANSYL-L-TYROSINE
ChEMBL: CHEMBL176072
DrugBank: DB03157
ZINC: ZINC000024640039
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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