SEQ2FUN

BioLiP

PDB CCD ID: C0R
Number of entries in BioLiP: 18
Chemical formula: C21 H30 O4
InChI: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
SMILES:
SoftwareSMILES
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
OpenEye OEToolkits 1.5.0CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
CACTVS 3.341C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO
ACDLabs 10.04O=C(CO)C3C2(CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C
CACTVS 3.341C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
Name:CORTICOSTERONE;
(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE
ChEMBL: CHEMBL110739
DrugBank: DB04652
ZINC: ZINC000013513592
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).