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BioLiP

PDB CCD ID: MQR
Number of entries in BioLiP: 1
Chemical formula: C15 H17 N3 O
InChI: InChI=1S/C15H17N3O/c1-11-3-2-8-18(10-11)15(19)12-4-5-13-14(9-12)17-7-6-16-13/h4-7,9,11H,2-3,8,10H2,1H3/t11-/m1/s1
InChIKey: HFURVWIZXOIASJ-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1CCCN(C1)C(=O)c2ccc3c(c2)nccn3
ACDLabs 12.01O=C(c2cc1nccnc1cc2)N3CCCC(C)C3
OpenEye OEToolkits 1.7.6C[C@@H]1CCCN(C1)C(=O)c2ccc3c(c2)nccn3
CACTVS 3.370C[CH]1CCCN(C1)C(=O)c2ccc3nccnc3c2
CACTVS 3.370C[C@@H]1CCCN(C1)C(=O)c2ccc3nccnc3c2
Name:[(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
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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