SEQ2FUN

BioLiP

PDB CCD ID: ZK5
Number of entries in BioLiP: 1
Chemical formula: C21 H29 F O5
InChI: InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1
InChIKey: AAXVEMMRQDVLJB-BULBTXNYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(CO)C3(O)C2(CC(O)C4(F)C1(C(=CC(=O)CC1)CCC4C2CC3)C)C
CACTVS 3.341C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
OpenEye OEToolkits 1.5.0C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F
OpenEye OEToolkits 1.5.0CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F
CACTVS 3.341C[C]12C[CH](O)[C]3(F)[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[C]2(O)C(=O)CO
Name:9ALPHA-FLUOROCORTISOL
ChEMBL: CHEMBL1201388
DrugBank: DB00687
ZINC: ZINC000004097304
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).