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BioLiP

PDB CCD ID: Z2C
Number of entries in BioLiP: 1
Chemical formula: C23 H36 O6 S
InChI: InChI=1S/C23H36O6S/c1-29-15-17-5-2-4-16(12-17)13-18(24)7-8-19-20(22(26)14-21(19)25)9-11-30-10-3-6-23(27)28/h2,4-5,12,18-22,24-26H,3,6-11,13-15H2,1H3,(H,27,28)/t18-,19+,20+,21+,22-/m0/s1
InChIKey: UNLPOHHUKUNCNX-POHUPDAJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCc1cccc(C[C@@H](O)CC[C@H]2[C@H](O)C[C@H](O)[C@@H]2CCSCCCC(O)=O)c1
CACTVS 3.385COCc1cccc(C[CH](O)CC[CH]2[CH](O)C[CH](O)[CH]2CCSCCCC(O)=O)c1
ACDLabs 12.01OC1CC(O)C(CCC(O)Cc2cccc(COC)c2)C1CCSCCCC(=O)O
OpenEye OEToolkits 2.0.7COCc1cccc(c1)CC(CCC2C(CC(C2CCSCCCC(=O)O)O)O)O
OpenEye OEToolkits 2.0.7COCc1cccc(c1)C[C@H](CC[C@H]2[C@@H](C[C@@H]([C@@H]2CCSCCCC(=O)O)O)O)O
Name:4-({2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]butyl}cyclopentyl]ethyl}sulfanyl)butanoic 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).
  • 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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