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BioLiP

PDB CCD ID: 5XM
Number of entries in BioLiP: 4
Chemical formula: C17 H21 N3 O
InChI: InChI=1S/C17H21N3O/c21-17-14-6-2-3-7-15(14)20-11-8-13(16(20)18-17)12-19-9-4-1-5-10-19/h2-3,6-7,13H,1,4-5,8-12H2/t13-/m1/s1
InChIKey: CDOMBRFDONICCK-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc2c(c1)C(=O)N=C3N2CC[C@@H]3CN4CCCCC4
OpenEye OEToolkits 2.0.4c1ccc2c(c1)C(=O)N=C3N2CCC3CN4CCCCC4
CACTVS 3.385O=C1N=C2[CH](CCN2c3ccccc13)CN4CCCCC4
CACTVS 3.385O=C1N=C2[C@H](CCN2c3ccccc13)CN4CCCCC4
Name:(3~{R})-3-(piperidin-1-ylmethyl)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]quinazolin-5-one
ZINC: ZINC000584905161
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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