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BioLiP

PDB CCD ID: 9NF
Number of entries in BioLiP: 4
Chemical formula: C21 H22 N2 O4 S
InChI: InChI=1S/C21H22N2O4S/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15/h3-13,18,22H,14H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKey: GPIOGTIFRDHWSB-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)O
CACTVS 3.352CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](Cc3ccccc3)C(O)=O
OpenEye OEToolkits 1.6.1CN(C)c1cccc2c1cccc2S(=O)(=O)NC(Cc3ccccc3)C(=O)O
ACDLabs 10.04O=C(O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc3ccccc3
CACTVS 3.352CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](Cc3ccccc3)C(O)=O
Name:DANSYL-L-PHENYLALANINE
ChEMBL: CHEMBL1230677
ZINC: ZINC000000625679
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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