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BioLiP

PDB CCD ID: PZS
Number of entries in BioLiP: 1
Chemical formula: C22 H25 N O6
InChI: InChI=1S/C22H25NO6/c1-4-5-6-10-13-16-14(2)17(24)21(29-16)19(26)22(28-3,23-20(21)27)18(25)15-11-8-7-9-12-15/h7-13,19,26H,4-6H2,1-3H3,(H,23,27)/b13-10+/t19-,21-,22-/m1/s1
InChIKey: WDHGEYIVJHPIOB-HVQJOPHCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCC=CC1=C(C)C(=O)[C]2(O1)[CH](O)[C](NC2=O)(OC)C(=O)c3ccccc3
OpenEye OEToolkits 2.0.4CCCC/C=C/C1=C(C(=O)[C@@]2(O1)[C@H]([C@@](NC2=O)(C(=O)c3ccccc3)OC)O)C
CACTVS 3.385CCCC\C=C\C1=C(C)C(=O)[C@@]2(O1)[C@@H](O)[C@](NC2=O)(OC)C(=O)c3ccccc3
OpenEye OEToolkits 2.0.4CCCCC=CC1=C(C(=O)C2(O1)C(C(NC2=O)(C(=O)c3ccccc3)OC)O)C
Name:(5~{S},8~{S},9~{R})-2-[(~{E})-hex-1-enyl]-8-methoxy-3-methyl-9-oxidanyl-8-(phenylcarbonyl)-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
ZINC: ZINC000584905664
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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