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BioLiP

PDB CCD ID: BDQ
Number of entries in BioLiP: 2
Chemical formula: C24 H28 N6 O2
InChI: InChI=1S/C24H28N6O2/c1-16(2)12-24(3)21(31)30(22(26)29-24)15-19-6-4-18(5-7-19)14-27-23(32)28-20-10-8-17(13-25)9-11-20/h4-11,16H,12,14-15H2,1-3H3,(H2,26,29)(H2,27,28,32)/t24-/m1/s1
InChIKey: CTKHUQYUPSHMQE-XMMPIXPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)C[C]1(C)NC(=N)N(Cc2ccc(CNC(=O)Nc3ccc(cc3)C#N)cc2)C1=O
OpenEye OEToolkits 1.7.0[H]/N=C\1/N[C@](C(=O)N1Cc2ccc(cc2)CNC(=O)Nc3ccc(cc3)C#N)(C)CC(C)C
CACTVS 3.352CC(C)C[C@@]1(C)NC(=N)N(Cc2ccc(CNC(=O)Nc3ccc(cc3)C#N)cc2)C1=O
OpenEye OEToolkits 1.7.0CC(C)CC1(C(=O)N(C(=N)N1)Cc2ccc(cc2)CNC(=O)Nc3ccc(cc3)C#N)C
Name:1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea
ZINC: ZINC000045319614
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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