SEQ2FUN

BioLiP

PDB CCD ID: LKM
Number of entries in BioLiP: 1
Chemical formula: C23 H19 F N2 O7 S
InChI: InChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1
InChIKey: IRJUSGUHNFMVCK-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O
CACTVS 3.341OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc2cc(OCc3ccc(cc3F)C#N)ccc2c1)C(O)=O
ACDLabs 10.04O=C(O)C(NS(=O)(=O)c1ccc3c(c1)ccc(OCc2ccc(C#N)cc2F)c3)CCC(=O)O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=O)(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.341OC(=O)CC[CH](N[S](=O)(=O)c1ccc2cc(OCc3ccc(cc3F)C#N)ccc2c1)C(O)=O
Name:N-({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID
ChEMBL: CHEMBL457526
DrugBank: DB08112
ZINC: ZINC000040848762
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).