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BioLiP Library

PDB CCD ID: 8GY
Number of entries in BioLiP: 2
Chemical formula: C21 H23 N5 O3
InChI: InChI=1S/C21H23N5O3/c1-13(2)29-16-8-7-15-10-25(21(28)17(15)9-16)19-6-4-5-18(23-19)20-24-22-12-26(20)14(3)11-27/h4-9,12-14,27H,10-11H2,1-3H3/t14-/m1/s1
InChIKey: ATENFOTVOKHAOY-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)Oc1ccc2c(c1)C(=O)N(C2)c3cccc(n3)c4nncn4C(C)CO
CACTVS 3.385CC(C)Oc1ccc2CN(C(=O)c2c1)c3cccc(n3)c4nncn4[C@H](C)CO
CACTVS 3.385CC(C)Oc1ccc2CN(C(=O)c2c1)c3cccc(n3)c4nncn4[CH](C)CO
OpenEye OEToolkits 2.0.6C[C@H](CO)n1cnnc1c2cccc(n2)N3Cc4ccc(cc4C3=O)OC(C)C
ACDLabs 12.01c1(OC(C)C)ccc4c(c1)C(N(c3cccc(c2n(cnn2)C(CO)C)n3)C4)=O
Name:2-(6-{4-[(2R)-1-hydroxypropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-6-[(propan-2-yl)oxy]-2,3-dihydro-1H-isoindol-1-one
ChEMBL: CHEMBL3954836
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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