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BioLiP

PDB CCD ID: A1AFO
Number of entries in BioLiP: 4
Chemical formula: C16 H17 N3 O4
InChI: InChI=1S/C16H17N3O4/c1-22-13-7-11-9(6-12(13)15(17)21)4-5-18-16(11)23-8-10-2-3-14(20)19-10/h4-7,10H,2-3,8H2,1H3,(H2,17,21)(H,19,20)/t10-/m0/s1
InChIKey: DKOZNISSKWTTSU-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
ACDLabs 12.01NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OC
CACTVS 3.385COc1cc2c(OC[CH]3CCC(=O)N3)nccc2cc1C(N)=O
OpenEye OEToolkits 2.0.7COc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=O)N
OpenEye OEToolkits 2.0.7COc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)cc1C(=O)N
Name:7-methoxy-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)(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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