SEQ2FUN

BioLiP

PDB CCD ID: 3QZ
Number of entries in BioLiP: 24
Chemical formula: C21 H30 O3
InChI: InChI=1S/C21H30O3/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/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
InChIKey: DBPWSSGDRRHUNT-CEGNMAFCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 12.01O=C1C=C4C(CC1)(C2C(C3C(C)(CC2)C(O)(C(=O)C)CC3)CC4)C
OpenEye OEToolkits 1.7.0CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O
OpenEye OEToolkits 1.7.0CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
CACTVS 3.370CC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
Name:(9beta)-17-hydroxypregn-4-ene-3,20-dione
ChEMBL: CHEMBL1062
DrugBank: DB14570
ZINC: ZINC000005434436
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).