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BioLiP

PDB CCD ID: LK3
Number of entries in BioLiP: 1
Chemical formula: C20 H25 N O7 S
InChI: InChI=1S/C20H25NO7S/c1-2-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21-18(20(24)25)9-10-19(22)23/h5-8,12-13,18,21H,2-4,9-11H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1
InChIKey: LIGACKDHLKEZFH-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCOc1ccc2cc(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(OCCCCC)c2)CCC(=O)O
OpenEye OEToolkits 1.5.0CCCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O
CACTVS 3.341CCCCCOc1ccc2cc(ccc2c1)[S](=O)(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CCCCCOc1ccc2cc(ccc2c1)S(=O)(=O)NC(CCC(=O)O)C(=O)O
Name:N-{[6-(PENTYLOXY)NAPHTHALEN-2-YL]SULFONYL}-D-GLUTAMIC ACID
ChEMBL: CHEMBL517944
DrugBank: DB08107
ZINC: ZINC000016052547
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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