SEQ2FUN

BioLiP

PDB CCD ID: NOG
Number of entries in BioLiP: 3
Chemical formula: C21 H28 O2
InChI: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKey: WWYNJERNGUHSAO-XUDSTZEESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34
ACDLabs 10.04O=C4C=C3C(C2CCC1(C(CCC1(C#C)O)C2CC3)CC)CC4
CACTVS 3.341CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C
OpenEye OEToolkits 1.5.0CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
CACTVS 3.341CC[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C
Name:13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN-3-ONE;
NORGESTREL
ChEMBL: CHEMBL1389
DrugBank: DB00367
ZINC: ZINC000003814395
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).