SEQ2FUN

BioLiP

PDB CCD ID: OGK
Number of entries in BioLiP: 16
Chemical formula: C18 H27 N O4
InChI: InChI=1S/C18H27NO4/c1-3-10-7-13-12(5-6-15(13)20)14(8-10)16(21)19-18(17(22)23)9-11(18)4-2/h10-14H,3-9H2,1-2H3,(H,19,21)(H,22,23)/t10-,11+,12+,13+,14+,18+/m1/s1
InChIKey: YYTFHRRGIDEJIS-FNEQEMTHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC1(C(=O)O)CC1CC)C3CC(CC)CC2C(=O)CCC23
OpenEye OEToolkits 1.7.0CC[C@@H]1C[C@H]2[C@H](CCC2=O)[C@H](C1)C(=O)N[C@]3(C[C@@H]3CC)C(=O)O
CACTVS 3.370CC[CH]1C[CH]2[CH](CCC2=O)[CH](C1)C(=O)N[C]3(C[CH]3CC)C(O)=O
CACTVS 3.370CC[C@@H]1C[C@H]2[C@H](CCC2=O)[C@H](C1)C(=O)N[C@]3(C[C@@H]3CC)C(O)=O
OpenEye OEToolkits 1.7.0CCC1CC2C(CCC2=O)C(C1)C(=O)NC3(CC3CC)C(=O)O
Name:(1S,2S)-2-ethyl-1-({[(3aS,4S,6R,7aS)-6-ethyl-1-oxooctahydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid;
Coronatine
ZINC: ZINC000058638469
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).