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BioLiP

PDB CCD ID: GJW
Number of entries in BioLiP: 1
Chemical formula: C16 H17 N3 O
InChI: InChI=1S/C16H17N3O/c20-16-15-4-3-9-19(15)14-6-5-12(10-13(14)17-16)11-18-7-1-2-8-18/h3-6,9-10H,1-2,7-8,11H2,(H,17,20)
InChIKey: ZLYVTQGSZRQZLA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2n(c1)-c3ccc(cc3NC2=O)CN4CCCC4
CACTVS 3.341O=C1Nc2cc(CN3CCCC3)ccc2n4cccc14
ACDLabs 10.04O=C3c4cccn4c1c(cc(cc1)CN2CCCC2)N3
Name:7-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one
ChEMBL: CHEMBL571234
ZINC: ZINC000043065590
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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