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BioLiP Library

PDB CCD ID: 6EJ
Number of entries in BioLiP: 6
Chemical formula: C24 H26 F N5 O3
InChI: InChI=1S/C24H26FN5O3/c25-19-3-1-15-2-4-21(31)30-14-16(22(19)23(15)30)13-29-7-5-17(6-8-29)26-12-18-11-20-24(28-27-18)33-10-9-32-20/h1-4,11,16-17,26H,5-10,12-14H2/t16-/m1/s1
InChIKey: SRICOHRDRMZREQ-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc2C=CC(=O)N3C[CH](CN4CCC(CC4)NCc5cc6OCCOc6nn5)c1c23
CACTVS 3.385Fc1ccc2C=CC(=O)N3C[C@@H](CN4CCC(CC4)NCc5cc6OCCOc6nn5)c1c23
OpenEye OEToolkits 2.0.4c1cc(c2c3c1C=CC(=O)N3CC2CN4CCC(CC4)NCc5cc6c(nn5)OCCO6)F
OpenEye OEToolkits 2.0.4c1cc(c2c3c1C=CC(=O)N3C[C@H]2CN4CCC(CC4)NCc5cc6c(nn5)OCCO6)F
ACDLabs 12.01c6c1c2c(C(CN2C(C=C1)=O)CN3CCC(CC3)NCc5cc4OCCOc4nn5)c(c6)F
Name:(1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one
ChEMBL: CHEMBL3793226
DrugBank: DB15345
ZINC: ZINC000138115734
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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