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BioLiP

PDB CCD ID: 9NE
Number of entries in BioLiP: 2
Chemical formula: C17 H20 N2 O6 S
InChI: InChI=1S/C17H20N2O6S/c1-19(2)14-7-3-6-12-11(14)5-4-8-15(12)26(24,25)18-13(17(22)23)9-10-16(20)21/h3-8,13,18H,9-10H2,1-2H3,(H,20,21)(H,22,23)/t13-/m0/s1
InChIKey: OXWKCHDQOLCMPE-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.352CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CCC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCC(=O)O
OpenEye OEToolkits 1.6.1CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.352CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCC(O)=O)C(O)=O
Name:DANSYL-L-GLUTAMATE
ZINC: ZINC000002579061
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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