SEQ2FUN

BioLiP

PDB CCD ID: M7E
Number of entries in BioLiP: 1
Chemical formula: C26 H37 B10 O2
InChI: InChI=1S/C26H37B10O2/c1-16(21-10-11-22-18(7-4-12-24(21,22)3)8-9-19-14-20(37)15-23(38)17(19)2)6-5-13-26-25-27(26)29(25)30(25)28(25,26)32(26)31(26,27)33(27,29)35(29,30)34(28,30,32)36(31,32,33)35/h8-9,16,20-23,37-38H,2,4-7,10-15H2,1,3H3/q+3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1
InChIKey: AHSCVXNUZMYYOY-UUSULHAXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CCC[C++]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C+]3%15%18[B]47%14%16)[CH]%20CC[CH]%21C(CCC[C]%20%21C)=CC=C%22C[CH](O)C[CH](O)C%22=C
CACTVS 3.385C[C@H](CCC[C++]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C+]3%15%18[B]47%14%16)[C@H]%20CC[C@H]%21\C(CCC[C@]%20%21C)=C\C=C/%22C[C@@H](O)C[C@H](O)C/%22=C
OpenEye OEToolkits 1.7.6B1234B567B189B212B33%10B454B656B787B911[C+]232B4%105[C+2]7612CCCC(C)C1CCC2C1(CCCC2=CC=C1CC(CC(C1=C)O)O)C
OpenEye OEToolkits 1.7.6B1234B567B189B212B33%10B454B656B787B911[C+]232B4%105[C+2]7612CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)C
Name:1-ALPHA-HYDROXY-27-NOR-25-O-CARBONYL-VITAMIN D3
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).