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BioLiP

PDB CCD ID: ER6
Number of entries in BioLiP: 2
Chemical formula: C17 H17 N3 O2
InChI: InChI=1S/C17H17N3O2/c21-17(22)12-5-3-9-19(11-12)16-15-8-4-10-20(15)14-7-2-1-6-13(14)18-16/h1-2,4,6-8,10,12H,3,5,9,11H2,(H,21,22)/t12-/m1/s1
InChIKey: IJWLQMUBOJDFNL-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(c3n2ccc3)N4CCC[C@H](C4)C(=O)O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(c3n2ccc3)N4CCCC(C4)C(=O)O
CACTVS 3.385OC(=O)[CH]1CCCN(C1)c2nc3ccccc3n4cccc24
CACTVS 3.385OC(=O)[C@@H]1CCCN(C1)c2nc3ccccc3n4cccc24
Name:(3R)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid
ZINC: ZINC000006751656
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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