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BioLiP

PDB CCD ID: YM8
Number of entries in BioLiP: 1
Chemical formula: C19 H19 Cl N6 O
InChI: InChI=1S/C19H19ClN6O/c1-12(11-26(2)3)27-19-16(8-21)22-10-18(25-19)24-17-7-13-5-4-6-15(20)14(13)9-23-17/h4-7,9-10,12H,11H2,1-3H3,(H,23,24,25)/t12-/m1/s1
InChIKey: SRBJWIBAMIKCMV-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
OpenEye OEToolkits 1.9.2C[C@H](CN(C)C)Oc1c(ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N
ACDLabs 12.01Clc2cccc1cc(ncc12)Nc3nc(OC(CN(C)C)C)c(nc3)C#N
OpenEye OEToolkits 1.9.2CC(CN(C)C)Oc1c(ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N
CACTVS 3.385C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
Name:(R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMINO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE
ChEMBL: CHEMBL1928705
ZINC: ZINC000068207132
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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