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BioLiP

PDB CCD ID: 3KW
Number of entries in BioLiP: 2
Chemical formula: C28 H39 N5 O
InChI: InChI=1S/C28H39N5O/c1-33-26(34)28(32-27(33)29,17-16-20-8-3-2-4-9-20)19-21-10-7-12-23(18-21)30-25-15-14-22-11-5-6-13-24(22)31-25/h5-6,11,13-15,20-21,23H,2-4,7-10,12,16-19H2,1H3,(H2,29,32)(H,30,31)/t21-,23+,28+/m0/s1
InChIKey: XBQKWFZOPAEITA-TWLCBMPQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCC(C3)Nc4ccc5ccccc5n4
CACTVS 3.385CN1C(=N)N[C](CCC2CCCCC2)(C[CH]3CCC[CH](C3)Nc4ccc5ccccc5n4)C1=O
CACTVS 3.385CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCC[C@H](C3)Nc4ccc5ccccc5n4)C1=O
ACDLabs 12.01O=C1N(C(=[N@H])NC1(CC4CCCC(Nc2nc3c(cc2)cccc3)C4)CCC5CCCCC5)C
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)C[C@H]3CCC[C@H](C3)Nc4ccc5ccccc5n4
Name:(2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one
ZINC: ZINC000035833657
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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