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BioLiP

PDB CCD ID: KGU
Number of entries in BioLiP: 1
Chemical formula: C24 H36 N6 O3
InChI: InChI=1S/C24H36N6O3/c1-4-29-20-15-18(25-22(31)17-27-13-11-26(3)12-14-27)19(28-9-7-6-8-10-28)16-21(20)30(5-2)24(33)23(29)32/h15-16H,4-14,17H2,1-3H3,(H,25,31)
InChIKey: IHQSAARJTQITPM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN1c2cc(c(cc2N(C(=O)C1=O)CC)N3CCCCC3)NC(=O)CN4CCN(CC4)C
CACTVS 3.385CCN1C(=O)C(=O)N(CC)c2cc(N3CCCCC3)c(NC(=O)CN4CCN(C)CC4)cc12
Name:~{N}-[1,4-diethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-2-(4-methylpiperazin-1-yl)ethanamide
ZINC: ZINC000021777345
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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