SEQ2FUN

BioLiP

PDB CCD ID: TUV
Number of entries in BioLiP: 1
Chemical formula: C22 H28 O4
InChI: InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18-,20+,21+,22+/m1/s1
InChIKey: ZYTXTXAMMDTYDQ-YDOWFDMNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)C3=CC[C]2(C)[C]1(O)C(=O)CO
CACTVS 3.385C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@]1(C(=O)CO)O)C)C
ACDLabs 12.01C12(C)C=CC(=O)C=C1CCC4C2=CCC3(C)C(C(CO)=O)(C(CC34)C)O
OpenEye OEToolkits 2.0.7CC1CC2C3CCC4=CC(=O)C=CC4(C3=CCC2(C1(C(=O)CO)O)C)C
Name:vamorolone;
(8alpha,14beta,16alpha,17alpha)-17,21-dihydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dione
ZINC: ZINC000071257352
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).