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BioLiP

PDB CCD ID: A1AFH
Number of entries in BioLiP: 4
Chemical formula: C17 H19 N3 O4
InChI: InChI=1S/C17H19N3O4/c1-2-23-14-8-12-10(7-13(14)16(18)22)5-6-19-17(12)24-9-11-3-4-15(21)20-11/h5-8,11H,2-4,9H2,1H3,(H2,18,22)(H,20,21)/t11-/m0/s1
InChIKey: WMLLUHFTFWNDCD-NSHDSACASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OCC
CACTVS 3.385CCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
OpenEye OEToolkits 2.0.7CCOc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=O)N
OpenEye OEToolkits 2.0.7CCOc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)cc1C(=O)N
CACTVS 3.385CCOc1cc2c(OC[CH]3CCC(=O)N3)nccc2cc1C(N)=O
Name:7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
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).
  • 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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