SEQ2FUN

BioLiP

PDB CCD ID: MCZ
Number of entries in BioLiP: 1
Chemical formula: C26 H42 O4
InChI: InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1
InChIKey: DTXXSJZBSTYZKE-ZDQKKZTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](OCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
ACDLabs 12.01OC3C(=C)\C(=C/C=C1\CCCC2(C)C(C(OCCC(O)(C)C)C)CCC12)CC(O)C3
OpenEye OEToolkits 1.7.2CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCC(C)(C)O
OpenEye OEToolkits 1.7.2C[C@@H]([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)OCCC(C)(C)O
CACTVS 3.370C[C@H](OCCC(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
Name:(1S,3R,5Z,7E,14beta,17alpha,20S)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol;
Maxacalcitol
ChEMBL: CHEMBL333950
ZINC: ZINC000004474617
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).