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BioLiP

PDB CCD ID: LK2
Number of entries in BioLiP: 1
Chemical formula: C19 H23 N O7 S
InChI: InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1
InChIKey: UAGYXJBYAFGRFR-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCOc1ccc2cc(ccc2c1)[S](=O)(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(NS(=O)(=O)c1ccc2c(c1)ccc(OCCCC)c2)CCC(=O)O
OpenEye OEToolkits 1.5.0CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.341CCCCOc1ccc2cc(ccc2c1)[S](=O)(=O)N[C@H](CCC(O)=O)C(O)=O
Name:N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-D-GLUTAMIC ACID
ChEMBL: CHEMBL528988
DrugBank: DB08106
ZINC: ZINC000016052242
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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