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BioLiP

PDB CCD ID: 78Q
Number of entries in BioLiP: 0
Chemical formula: C21 H30 N2 O5
InChI: InChI=1S/C21H30N2O5/c1-15(20(24)25)19(27-2)11-4-3-7-16-8-5-9-17(13-16)14-28-21(26)18-10-6-12-22-23-18/h3,5,7-9,13,15,18-19,22-23H,4,6,10-12,14H2,1-2H3,(H,24,25)/b7-3+/t15-,18+,19-/m1/s1
InChIKey: SDVFXCWSICLLGR-UBHKYMMISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C(CCC=Cc1cccc(c1)COC(=O)C2CCCNN2)OC)C(=O)O
CACTVS 3.385CO[C@H](CC/C=C/c1cccc(COC(=O)[C@@H]2CCCNN2)c1)[C@@H](C)C(O)=O
ACDLabs 12.01N1NCCCC1C(OCc2cccc(c2)\C=C\CCC(C(C(O)=O)C)OC)=O
CACTVS 3.385CO[CH](CCC=Cc1cccc(COC(=O)[CH]2CCCNN2)c1)[CH](C)C(O)=O
OpenEye OEToolkits 2.0.6C[C@H]([C@@H](CC/C=C/c1cccc(c1)COC(=O)[C@@H]2CCCNN2)OC)C(=O)O
Name:(2R,3R,6E)-7-[3-({[(3S)-hexahydropyridazine-3-carbonyl]oxy}methyl)phenyl]-3-methoxy-2-methylhept-6-enoic acid
ZINC: ZINC000584905202
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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