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BioLiP

PDB CCD ID: TEJ
Number of entries in BioLiP: 3
Chemical formula: C27 H38 O4
InChI: InChI=1S/C27H38O4/c1-16(12-22-13-17(2)26(30)31-22)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-14-21(28)15-25(29)18(20)3/h7-8,16,21-25,28-29H,2-3,5-6,9-15H2,1,4H3/b19-7+,20-8-/t16-,21+,22-,23+,24-,25-,27+/m0/s1
InChIKey: SAODSJHDCZTVAT-HPNZEMCUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](C[CH]1CC(=C)C(=O)O1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C
ACDLabs 10.04O=C/4OC(CC(C3C2(C)C(\C(=C\C=C1/C(=C)C(O)CC(O)C1)CCC2)CC3)C)CC\4=C
OpenEye OEToolkits 1.5.0C[C@@H](C[C@H]1CC(=C)C(=O)O1)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
CACTVS 3.341C[C@@H](C[C@H]1CC(=C)C(=O)O1)[C@H]2CC[C@H]3/C(CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C
OpenEye OEToolkits 1.5.0CC(CC1CC(=C)C(=O)O1)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
Name:(1S,3R,5Z,7E,20S,23S)-1,3-dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one;
(23S)-25-dehydro-1alpha-hydroxyvitamin D3-26,23-lactone
ZINC: ZINC000058661095
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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