SEQ2FUN

BioLiP

PDB CCD ID: C33
Number of entries in BioLiP: 1
Chemical formula: C30 H50 O3
InChI: InChI=1S/C30H50O3/c1-7-10-24-27(31)19-23(21(3)28(24)32)14-13-22-12-9-18-30(6)25(15-16-26(22)30)20(2)11-8-17-29(4,5)33/h13-14,20,24-28,31-33H,3,7-12,15-19H2,1-2,4-6H3/b22-13+,23-14-/t20-,24+,25-,26+,27-,28-,30-/m1/s1
InChIKey: GMZWKFJQHMQHAO-FMIFKYABSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04OC1CC(\C(=C)C(O)C1CCC)=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23
OpenEye OEToolkits 1.7.5CCC[C@H]1[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)/C(=C)[C@H]1O)O
CACTVS 3.385CCC[C@H]1[C@H](O)CC(=C/C=C/2CCC[C@]3(C)[C@H](CC[C@@H]/23)[C@H](C)CCCC(C)(C)O)/C(=C)[C@H]1O
OpenEye OEToolkits 1.7.5CCCC1C(CC(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)C(=C)C1O)O
CACTVS 3.385CCC[CH]1[CH](O)CC(=CC=C2CCC[C]3(C)[CH](CC[CH]23)[CH](C)CCCC(C)(C)O)C(=C)[CH]1O
Name:2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3;
9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROPYL-,(1A,2A,3B,5Z,7E)
ChEMBL: CHEMBL378356
ZINC: ZINC000003934980
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).