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BioLiP

PDB CCD ID: X1K
Number of entries in BioLiP: 2
Chemical formula: C20 H31 N O4
InChI: InChI=1S/C20H31NO4/c1-11-13(9-15(23)12-8-17(24)21-18(12)25)20(4)7-5-6-19(2,3)16(20)10-14(11)22/h12-16,22-23H,1,5-10H2,2-4H3,(H,21,24,25)/t12-,13+,14+,15+,16+,20-/m1/s1
InChIKey: PPQGMYUYEYHPEL-ZVZFHZCBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCCC2(C1CC(C(=C)C2CC(C3CC(=O)NC3=O)O)O)C)C
CACTVS 3.385CC1(C)CCC[C]2(C)[CH](C[CH](O)[CH]3CC(=O)NC3=O)C(=C)[CH](O)C[CH]12
CACTVS 3.385CC1(C)CCC[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)NC3=O)C(=C)[C@@H](O)C[C@@H]12
OpenEye OEToolkits 2.0.7C[C@]12CCCC([C@@H]1C[C@@H](C(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)O)(C)C
Name:(3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
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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