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BioLiP

PDB CCD ID: 9DN
Number of entries in BioLiP: 6
Chemical formula: C16 H19 N3 O5 S
InChI: InChI=1S/C16H19N3O5S/c1-19(2)13-7-3-6-11-10(13)5-4-8-14(11)25(23,24)18-12(16(21)22)9-15(17)20/h3-8,12,18H,9H2,1-2H3,(H2,17,20)(H,21,22)/t12-/m0/s1
InChIKey: LRBOEWHGZIFPKV-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CC(N)=O)C(O)=O
ACDLabs 10.04O=C(N)CC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
OpenEye OEToolkits 1.6.1CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CC(=O)N)C(=O)O
CACTVS 3.352CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CC(N)=O)C(O)=O
OpenEye OEToolkits 1.6.1CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CC(=O)N)C(=O)O
Name:DANSYL-L-ASPARAGINE
ZINC: ZINC000000642982
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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