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BioLiP

PDB CCD ID: 1J0
Number of entries in BioLiP: 1
Chemical formula: C27 H18 O12
InChI: InChI=1S/C27H18O12/c1-8-5-10-6-9-3-4-26(36)23(33)16-17(24(34)27(26,37)18(9)22(32)13(10)25(35)39-8)21(31)15-14(20(16)30)11(28)7-12(38-2)19(15)29/h5-7,32-34,36-37H,3-4H2,1-2H3/t26-,27+/m0/s1
InChIKey: RIDFNHJMBSRPNA-RRPNLBNLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=Cc2cc3c(c(c2C(=O)O1)O)[C@]4(C(=C5C(=C([C@]4(CC3)O)O)C(=O)C6=C(C5=O)C(=O)C(=CC6=O)OC)O)O
CACTVS 3.385COC1=CC(=O)C2=C(C1=O)C(=O)C3=C(O)[C]4(O)c5c(O)c6C(=O)OC(=Cc6cc5CC[C]4(O)C(=C3C2=O)O)C
OpenEye OEToolkits 2.0.7CC1=Cc2cc3c(c(c2C(=O)O1)O)C4(C(=C5C(=C(C4(CC3)O)O)C(=O)C6=C(C5=O)C(=O)C(=CC6=O)OC)O)O
CACTVS 3.385COC1=CC(=O)C2=C(C1=O)C(=O)C3=C(O)[C@]4(O)c5c(O)c6C(=O)OC(=Cc6cc5CC[C@]4(O)C(=C3C2=O)O)C
Name:Collinone;
135469160
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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