BioLiP

PDB

BioLiP

PDB CCD ID:

9NE

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.6.1	CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.352	CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CCC(O)=O)C(O)=O
ACDLabs 10.04	O=C(O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCC(=O)O
OpenEye OEToolkits 1.6.1	CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.352	CN(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, Lydia 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).