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BioLiP Library

PDB CCD ID: C1U
Number of entries in BioLiP: 2
Chemical formula: C18 H26 O6
InChI: InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14-/m0/s1
InChIKey: RSYOKTAWJDYBRR-PMRAARRBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](CCC[C@H](CCC/C=C/c1cc(cc(c1C(=O)O)O)O)O)O
CACTVS 3.385C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O
CACTVS 3.385C[C@H](O)CCC[C@@H](O)CCC/C=C/c1cc(O)cc(O)c1C(O)=O
OpenEye OEToolkits 2.0.6CC(CCCC(CCCC=Cc1cc(cc(c1C(=O)O)O)O)O)O
Name:2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
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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