SEQ2FUN

BioLiP

PDB CCD ID: LY4
Number of entries in BioLiP: 2
Chemical formula: C28 H28 N4 O3
InChI: InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(C)C[C@@H]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5cn(CCO1)c6ccccc56
ACDLabs 10.04O=C6NC(=O)C=5c1cn(c2ccccc12)CCOC(CN(C)C)CCn4c3ccccc3c(c4)C=56
OpenEye OEToolkits 1.5.0CN(C)C[C@@H]1CCn2cc(c3c2cccc3)C4=C(c5cn(c6c5cccc6)CCO1)C(=O)NC4=O
OpenEye OEToolkits 1.5.0CN(C)CC1CCn2cc(c3c2cccc3)C4=C(c5cn(c6c5cccc6)CCO1)C(=O)NC4=O
CACTVS 3.341CN(C)C[CH]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5cn(CCO1)c6ccccc56
Name:(9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H,18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H][1,4,13]OXADIA ZACYCLOHEXADECINE-18,20-DIONE;
LY333531
ChEMBL: CHEMBL91829
DrugBank: DB11829
ZINC: ZINC000003812168
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).