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BioLiP

PDB CCD ID: 3KT
Number of entries in BioLiP: 2
Chemical formula: C24 H42 N4 O
InChI: InChI=1S/C24H42N4O/c1-28-22(29)24(27-23(28)25,15-14-18-8-3-2-4-9-18)17-19-10-7-13-21(16-19)26-20-11-5-6-12-20/h18-21,26H,2-17H2,1H3,(H2,25,27)/t19-,21+,24+/m0/s1
InChIKey: NOZCXTAZEGFFAQ-XZDHIHRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCC(C3)NC4CCCC4
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)C[C@H]3CCC[C@H](C3)NC4CCCC4
CACTVS 3.385CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCC[C@H](C3)NC4CCCC4)C1=O
ACDLabs 12.01O=C1N(C(=[N@H])NC1(CC3CCCC(NC2CCCC2)C3)CCC4CCCCC4)C
CACTVS 3.385CN1C(=N)N[C](CCC2CCCCC2)(C[CH]3CCC[CH](C3)NC4CCCC4)C1=O
Name:(2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one
ChEMBL: CHEMBL3354250
ZINC: ZINC000138147399
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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