SEQ2FUN

BioLiP

PDB CCD ID: A1IKJ
Number of entries in BioLiP: 13
Chemical formula: C30 H36 N4 O4
InChI: InChI=1S/C30H36N4O4/c1-20-14-28(35)32-26-16-23-15-22(29(26)31-20)6-3-2-4-10-33-11-5-7-21-8-9-24(17-27(21)33)38-19-25-18-34(30(23)36)12-13-37-25/h3,6,8-9,15-17,20,25,31H,2,4-5,7,10-14,18-19H2,1H3,(H,32,35)/b6-3+/t20-,25+/m1/s1
InChIKey: WPYRAXHAMJSHGF-WDLGKARFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CC(=O)Nc2cc3cc(c2N1)/C=C/CCC[N@@]4CCCc5c4cc(cc5)OC[C@@H]6CN(C3=O)CCO6
OpenEye OEToolkits 2.0.7CC1CC(=O)Nc2cc3cc(c2N1)C=CCCCN4CCCc5c4cc(cc5)OCC6CN(C3=O)CCO6
CACTVS 3.385C[CH]1CC(=O)Nc2cc3cc(C=CCCC[N]4CCCc5ccc(OC[CH]6C[N](CCO6)C3=O)cc45)c2N1
CACTVS 3.385C[C@@H]1CC(=O)Nc2cc3cc(\C=C\CCC[N@@]4CCCc5ccc(OC[C@@H]6C[N@](CCO6)C3=O)cc45)c2N1
Name:2R,13S,E)-2-methyl-1,2,3,5,10,11,13,14,20,21,24,25-dodecahydro-19H,23H-16,18-etheno-9,13-methano-7,28-(metheno)[1,4]diazepino[2,3-k]pyrido[1,2-s][1,4]dioxa[7,19]diazacyclodocosine-4,8-dione
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).