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BioLiP

PDB CCD ID: 3KO
Number of entries in BioLiP: 2
Chemical formula: C24 H40 N4 O2
InChI: InChI=1S/C24H40N4O2/c1-27-22(30)24(26-23(27)25,13-11-18-7-3-2-4-8-18)16-20-12-14-28(17-20)21(29)15-19-9-5-6-10-19/h18-20H,2-17H2,1H3,(H2,25,26)/t20-,24-/m1/s1
InChIKey: ZROUWOKUKKGJPH-HYBUGGRVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCN(C3)C(=O)CC4CCCC4)C1=O
CACTVS 3.385CN1C(=N)N[C](CCC2CCCCC2)(C[CH]3CCN(C3)C(=O)CC4CCCC4)C1=O
ACDLabs 12.01O=C(N3CCC(CC1(C(=O)N(C(=[N@H])N1)C)CCC2CCCCC2)C3)CC4CCCC4
OpenEye OEToolkits 1.7.6CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCN(C3)C(=O)CC4CCCC4
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)C[C@H]3CCN(C3)C(=O)CC4CCCC4
Name:(2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one
ChEMBL: CHEMBL3354247
ZINC: ZINC000137577170
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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