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BioLiP

PDB CCD ID: IK4
Number of entries in BioLiP: 1
Chemical formula: C23 H20 N2 O7 S
InChI: InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-17-6-8-20(12-18(17)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1
InChIKey: DRAFRFXITJJMML-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc2ccc(OCc3ccc(cc3)C#N)cc2c1)C(O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1COc2ccc3ccc(cc3c2)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)C#N
CACTVS 3.385OC(=O)CC[CH](N[S](=O)(=O)c1ccc2ccc(OCc3ccc(cc3)C#N)cc2c1)C(O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1COc2ccc3ccc(cc3c2)S(=O)(=O)NC(CCC(=O)O)C(=O)O)C#N
ACDLabs 12.01O=C(O)C(NS(=O)(=O)c3ccc2c(cc(OCc1ccc(C#N)cc1)cc2)c3)CCC(=O)O
Name:N-({7-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-glutamic acid
ChEMBL: CHEMBL458803
ZINC: ZINC000040862628
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)(download the PDF file).
  • 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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