SEQ2FUN

BioLiP

PDB CCD ID: A1IKK
Number of entries in BioLiP: 2
Chemical formula: C28 H36 N4 O3
InChI: InChI=1S/C28H36N4O3/c1-19-15-26(33)31-24-17-22-16-21(27(24)30-19)7-3-2-4-12-32-13-5-8-20-9-10-23(18-25(20)32)35-14-6-11-29-28(22)34/h9-10,16-19,30H,2-8,11-15H2,1H3,(H,29,34)(H,31,33)/t19-/m1/s1
InChIKey: LWYJFDNVCBLIQC-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CC(=O)Nc2cc3cc(CCCCCN4CCCc5ccc(OCCCNC3=O)cc45)c2N1
OpenEye OEToolkits 2.0.7CC1CC(=O)Nc2cc3cc(c2N1)CCCCCN4CCCc5c4cc(cc5)OCCCNC3=O
OpenEye OEToolkits 2.0.7C[C@@H]1CC(=O)Nc2cc3cc(c2N1)CCCCCN4CCCc5c4cc(cc5)OCCCNC3=O
CACTVS 3.385C[C@@H]1CC(=O)Nc2cc3cc(CCCCCN4CCCc5ccc(OCCCNC3=O)cc45)c2N1
Name:(R,E)-2-methyl-1,2,3,5,9,10,11,12,18,19,22,23-dodecahydro-17H,21H-14,16-etheno-7,26-(metheno)[1,4]diazepino[2,3-l]pyrido[2,1-d][1]oxa[5,17]diazacycloicosine-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).