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BioLiP

PDB CCD ID: CJD
Number of entries in BioLiP: 2
Chemical formula: C22 H24 Cl2 N2 O5
InChI: InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1
InChIKey: RXCVUHMIWHRLDF-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=CC(=C(C(=O)N1)CN2CCc3c(cc(c(c3C2=O)Cl)[C@@H](C4COC4)OC)Cl)OC
CACTVS 3.385CO[C@H](C1COC1)c2cc(Cl)c3CCN(CC4=C(OC)C=C(C)NC4=O)C(=O)c3c2Cl
ACDLabs 12.01c12c(cc(c(c1C(=O)N(CC2)CC3=C(C=C(C)NC3=O)OC)Cl)C(C4COC4)OC)Cl
OpenEye OEToolkits 2.0.6CC1=CC(=C(C(=O)N1)CN2CCc3c(cc(c(c3C2=O)Cl)C(C4COC4)OC)Cl)OC
CACTVS 3.385CO[CH](C1COC1)c2cc(Cl)c3CCN(CC4=C(OC)C=C(C)NC4=O)C(=O)c3c2Cl
Name:5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
ChEMBL: CHEMBL4080228
DrugBank: DB14799
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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