SEQ2FUN

BioLiP

PDB CCD ID: LZZ
Number of entries in BioLiP: 4
Chemical formula: C21 H32 O3
InChI: InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
InChIKey: JERGUCIJOXJXHF-TVWVXWENSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
CACTVS 3.385CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.7.6CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O
CACTVS 3.385CC(=O)[C]1(O)CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
ACDLabs 12.01O=C(C4(O)C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C
Name:(3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one;
17-Hydroxypregnenolone
ChEMBL: CHEMBL408706
ZINC: ZINC000004096634
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).