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BioLiP Library

PDB CCD ID: 8GV
Number of entries in BioLiP: 2
Chemical formula: C24 H28 N6 O3
InChI: InChI=1S/C24H28N6O3/c1-16(2)30-15-25-27-23(30)21-5-4-6-22(26-21)29-12-17-7-8-18(11-20(17)24(29)31)33-14-19-13-28(3)9-10-32-19/h4-8,11,15-16,19H,9-10,12-14H2,1-3H3/t19-/m0/s1
InChIKey: NRGCVZHEQBOONX-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(OC[C@@H]5CN(C)CCO5)cc4C3=O
CACTVS 3.385CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(OC[CH]5CN(C)CCO5)cc4C3=O
OpenEye OEToolkits 2.0.6CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(cc4C3=O)OCC5CN(CCO5)C
OpenEye OEToolkits 2.0.6CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(cc4C3=O)OC[C@@H]5CN(CCO5)C
ACDLabs 12.01n1cn(c(n1)c2cccc(n2)N5Cc3c(cc(cc3)OCC4CN(C)CCO4)C5=O)C(C)C
Name:6-{[(2S)-4-methylmorpholin-2-yl]methoxy}-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
ChEMBL: CHEMBL3946139
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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