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BioLiP

PDB CCD ID: 575
Number of entries in BioLiP: 4
Chemical formula: C21 H20 Br N3 O2
InChI: InChI=1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12,23H,1-2,9-10,13H2,(H,24,26,27)/b19-12-
InChIKey: JFEKAVPMVOLVTH-UNOMPAQXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2CCCC2)N\C=C/3\c4cc(ccc4C(=O)NC3=O)Br
CACTVS 3.341Brc1ccc2C(=O)NC(=O)C(=CNc3ccc(CN4CCCC4)cc3)c2c1
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2CCCC2)NC=C3c4cc(ccc4C(=O)NC3=O)Br
ACDLabs 10.04Brc1ccc2c(c1)/C(C(=O)NC2=O)=C/Nc3ccc(cc3)CN4CCCC4
CACTVS 3.341Brc1ccc2C(=O)NC(=O)C(=C/Nc3ccc(CN4CCCC4)cc3)\c2c1
Name:(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione
ChEMBL: CHEMBL263143
DrugBank: DB07156
ZINC: ZINC000018068793
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).
  • 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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