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BioLiP

PDB CCD ID: 9BX
Number of entries in BioLiP: 1
Chemical formula: C23 H29 Cl O5
InChI: InChI=1S/C23H29ClO5/c1-14(7-6-8-15(2)10-12-19(26)23(4,5)29)9-11-17-21(27)18(13-25)16(3)20(24)22(17)28/h8-10,12-13,27-29H,6-7,11H2,1-5H3/b12-10+,14-9-,15-8-
InChIKey: NCZOBEWCFSMGDM-ZTAYFTFOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(C(\C=C\C(C)=[C@H]CCC(C)=[C@H]Cc1c(c(c(c(c1O)C=O)C)Cl)O)=O)O
CACTVS 3.385CC(CCC=C(C)C=CC(=O)C(C)(C)O)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C=CC(=O)C(C)(C)O)O)C=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(c(c1Cl)O)C/C=C(/C)\CC/C=C(/C)\C=C\C(=O)C(C)(C)O)O)C=O
CACTVS 3.385CC(/CC\C=C(C)/C=C/C(=O)C(C)(C)O)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
Name:3-chloro-4,6-dihydroxy-5-[(2Z,6Z,8E)-11-hydroxy-3,7,11-trimethyl-10-oxododeca-2,6,8-trien-1-yl]-2-methylbenzaldehyde
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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