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BioLiP Library

PDB CCD ID: 6AS
Number of entries in BioLiP: 1
Chemical formula: C21 H32 O4 S
InChI: InChI=1S/C21H32O4S/c1-6-7-8-9-12-26-19-16(3)21(25,20(4,5)14-17(19)22)11-10-15(2)13-18(23)24/h10-11,13,25H,6-9,12,14H2,1-5H3,(H,23,24)/b11-10+,15-13-/t21-/m1/s1
InChIKey: AOFXVHRNNSAVEA-IHZHKDPYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCSC1=C(C(C(CC1=O)(C)C)(C=CC(=CC(=O)O)C)O)C
OpenEye OEToolkits 1.7.6CCCCCCSC1=C([C@@](C(CC1=O)(C)C)(/C=C/C(=C\C(=O)O)/C)O)C
ACDLabs 12.01O=C(O)\C=C(/C=C/C1(O)C(=C(SCCCCCC)C(=O)CC1(C)C)C)C
CACTVS 3.385CCCCCCSC1=C(C)[C@](O)(\C=C\C(C)=C/C(O)=O)C(C)(C)CC1=O
CACTVS 3.385CCCCCCSC1=C(C)[C](O)(C=CC(C)=CC(O)=O)C(C)(C)CC1=O
Name:(2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic 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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