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BioLiP Library

PDB CCD ID: FZA
Number of entries in BioLiP: 3
Chemical formula: C21 H21 N3 O3
InChI: InChI=1S/C21H21N3O3/c1-23-14-7-5-9-16(27-3)18(14)21(25)24-11-10-12-17-13(22-19(12)20(23)24)6-4-8-15(17)26-2/h4-9,20,22H,10-11H2,1-3H3/t20-/m0/s1
InChIKey: FFAIVCGLKMKWII-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1c2cccc(c2C(=O)N3[C@H]1c4c(c5c([nH]4)cccc5OC)CC3)OC
OpenEye OEToolkits 2.0.6CN1c2cccc(c2C(=O)N3C1c4c(c5c([nH]4)cccc5OC)CC3)OC
ACDLabs 12.01c1ccc5c(c1OC)C(N4C(c2c(c3c(n2)cccc3OC)CC4)N5C)=O
CACTVS 3.385COc1cccc2[nH]c3[C@H]4N(C)c5cccc(OC)c5C(=O)N4CCc3c12
CACTVS 3.385COc1cccc2[nH]c3[CH]4N(C)c5cccc(OC)c5C(=O)N4CCc3c12
Name:(13bS)-4,9-dimethoxy-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one
ChEMBL: CHEMBL4794748
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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