SEQ2FUN

BioLiP

PDB CCD ID: AS4
Number of entries in BioLiP: 3
Chemical formula: C21 H28 O5
InChI: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
InChIKey: PQSUYGKTWSAVDQ-ZVIOFETBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O
OpenEye OEToolkits 1.5.0C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O
CACTVS 3.341C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O
ACDLabs 10.04O=C(CO)C3C2(C=O)CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C
CACTVS 3.341C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[CH](C(=O)CO)[C]4(C[CH](O)[CH]23)C=O
Name:ALDOSTERONE;
(11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL
ChEMBL: CHEMBL273453
DrugBank: DB04630
ZINC: ZINC000003833824
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).