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BioLiP

PDB CCD ID: 3EV
Number of entries in BioLiP: 1
Chemical formula: C27 H44 O3
InChI: InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,23-,24+,25+,27-/m1/s1
InChIKey: GMRQFYUYWCNGIN-GNVXBELXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
CACTVS 3.352C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
CACTVS 3.352C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@H](O)C[C@H](O)C3=C
ACDLabs 11.02OC3C(=C)\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3
OpenEye OEToolkits 1.7.0C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](C[C@@H](C3=C)O)O)C
Name:(1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol;
1alpha,25-dihydroxy-3-epi-vitamin D3
ZINC: ZINC000029552079
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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