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BioLiP

PDB CCD ID: 8CD
Number of entries in BioLiP: 2
Chemical formula: C18 H21 N3 O4
InChI: InChI=1S/C18H21N3O4/c1-10(2)25-15-8-13-11(7-14(15)17(19)23)5-6-20-18(13)24-9-12-3-4-16(22)21-12/h5-8,10,12H,3-4,9H2,1-2H3,(H2,19,23)(H,21,22)/t12-/m0/s1
InChIKey: YLJNGHKLWZPDSX-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NC(c3c(cc1c(ccnc1OCC2NC(CC2)=O)c3)OC(C)C)=O
OpenEye OEToolkits 2.0.6CC(C)Oc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)cc1C(=O)N
CACTVS 3.385CC(C)Oc1cc2c(OC[CH]3CCC(=O)N3)nccc2cc1C(N)=O
CACTVS 3.385CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
OpenEye OEToolkits 2.0.6CC(C)Oc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=O)N
Name:1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide
ChEMBL: CHEMBL4092338
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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