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BioLiP

PDB CCD ID: T69
Number of entries in BioLiP: 0
Chemical formula: C19 H35 N O4 S
InChI: InChI=1S/C19H35NO4S/c1-11(8-16(22)19(4,5)6)7-15(21)13(3)17-20-14(10-25-17)9-12(2)18(23)24/h9,11,13-17,20-22H,7-8,10H2,1-6H3,(H,23,24)/b12-9+/t11-,13-,14-,15-,16-,17+/m0/s1
InChIKey: WVXLBCZSXMEAME-XOAMCSGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CC(C(C)C1NC(CS1)C=C(C)C(=O)O)O)CC(C(C)(C)C)O
OpenEye OEToolkits 2.0.7C[C@@H](C[C@@H]([C@H](C)[C@@H]1N[C@H](CS1)/C=C(\C)/C(=O)O)O)C[C@@H](C(C)(C)C)O
CACTVS 3.385C[CH](C[CH](O)[CH](C)[CH]1N[CH](CS1)C=C(C)C(O)=O)C[CH](O)C(C)(C)C
CACTVS 3.385C[C@@H](C[C@H](O)[C@H](C)[C@@H]1N[C@H](CS1)/C=C(C)/C(O)=O)C[C@H](O)C(C)(C)C
ACDLabs 12.01C\C(=C/C1NC(SC1)C(C)C(O)CC(C)CC(O)C(C)(C)C)C(=O)O
Name:(2E)-3-{(2R,4S)-2-[(2S,3S,5S,7S)-3,7-dihydroxy-5,8,8-trimethylnonan-2-yl]-1,3-thiazolidin-4-yl}-2-methylprop-2-enoic 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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