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BioLiP

PDB CCD ID: TH9
Number of entries in BioLiP: 1
Chemical formula: C19 H27 N O5
InChI: InChI=1S/C19H27NO5/c1-2-3-4-5-12-25-16-10-6-8-15(13-16)9-7-11-20-18(22)14-17(21)19(23)24/h6,8,10,13-14,21H,2-5,7,9,11-12H2,1H3,(H,20,22)(H,23,24)/b17-14-
InChIKey: LTXZSLKTHFHDTP-VKAVYKQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCCCCCOc1cccc(c1)CCCNC(=O)/C=C(/C(=O)O)\O
ACDLabs 12.01O=C(O)C(\O)=C\C(=O)NCCCc1cc(OCCCCCC)ccc1
OpenEye OEToolkits 1.7.2CCCCCCOc1cccc(c1)CCCNC(=O)C=C(C(=O)O)O
CACTVS 3.370CCCCCCOc1cccc(CCCNC(=O)C=C(O)C(O)=O)c1
CACTVS 3.370CCCCCCOc1cccc(CCCNC(=O)\C=C(/O)C(O)=O)c1
Name:(2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid;
BPH-1063
ChEMBL: CHEMBL2063255
ZINC: ZINC000101516187
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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