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BioLiP Library

PDB CCD ID: 4YP
Number of entries in BioLiP: 4
Chemical formula: C18 H25 N O3
InChI: InChI=1S/C18H25NO3/c1-11(2)7-6-8-12(3)9-10-14-13(4)16(20)15(19)18(22-5)17(14)21/h7,9H,6,8,10,19H2,1-5H3/b12-9+
InChIKey: WWFOMDYINFXROF-FMIVXFBMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1=C(C(=O)C(=C(C1=O)N)OC)CC=C(C)CCC=C(C)C
CACTVS 3.385COC1=C(N)C(=O)C(=C(CC=C(C)CCC=C(C)C)C1=O)C
OpenEye OEToolkits 1.9.2CC1=C(C(=O)C(=C(C1=O)N)OC)C/C=C(\C)/CCC=C(C)C
CACTVS 3.385COC1=C(N)C(=O)C(=C(C/C=C(C)/CCC=C(C)C)C1=O)C
ACDLabs 12.01CC(=[C@H]CCC(=[C@H]CC=1C(C(=C(C(C=1C)=O)N)OC)=O)C)C
Name:2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione;
rhodoquinone-2
ZINC: ZINC000263621203
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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