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BioLiP

PDB CCD ID: X98
Number of entries in BioLiP: 1
Chemical formula: C26 H28 N4 O3
InChI: InChI=1S/C26H28N4O3/c31-23(29-17-8-13-22(29)25(32)28-15-6-7-16-28)14-18-30-21-12-5-4-11-20(21)27-24(26(30)33)19-9-2-1-3-10-19/h1-5,9-12,22H,6-8,13-18H2/t22-/m0/s1
InChIKey: KWCKZIJGKMCYCI-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C(CCN1C(=O)C(=Nc2ccccc12)c3ccccc3)N4CCC[CH]4C(=O)N5CCCC5
ACDLabs 12.01O=C(N1CCCC1)C5N(C(=O)CCN3c4ccccc4N=C(c2ccccc2)C3=O)CCC5
OpenEye OEToolkits 1.7.0c1ccc(cc1)C2=Nc3ccccc3N(C2=O)CCC(=O)N4CCCC4C(=O)N5CCCC5
OpenEye OEToolkits 1.7.0c1ccc(cc1)C2=Nc3ccccc3N(C2=O)CCC(=O)N4CCC[C@H]4C(=O)N5CCCC5
CACTVS 3.370O=C(CCN1C(=O)C(=Nc2ccccc12)c3ccccc3)N4CCC[C@H]4C(=O)N5CCCC5
Name:1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one
ChEMBL: CHEMBL459149
DrugBank: DB08738
ZINC: ZINC000040863006
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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