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BioLiP

PDB CCD ID: BDV
Number of entries in BioLiP: 2
Chemical formula: C21 H33 N5 O2
InChI: InChI=1S/C21H33N5O2/c1-5-6-11-23-20(28)24-13-16-7-9-17(10-8-16)14-26-18(27)21(4,12-15(2)3)25-19(26)22/h7-10,15H,5-6,11-14H2,1-4H3,(H2,22,25)(H2,23,24,28)/t21-/m1/s1
InChIKey: VPGRKPRUHRVZER-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CCCCNC(=O)NCc1ccc(CN2C(=N)N[C](C)(CC(C)C)C2=O)cc1
CACTVS 3.352CCCCNC(=O)NCc1ccc(CN2C(=N)N[C@](C)(CC(C)C)C2=O)cc1
OpenEye OEToolkits 1.7.0CCCCNC(=O)NCc1ccc(cc1)CN2C(=O)C(NC2=N)(C)CC(C)C
OpenEye OEToolkits 1.7.0[H]/N=C\1/N[C@](C(=O)N1Cc2ccc(cc2)CNC(=O)NCCCC)(C)CC(C)C
Name:1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea
ZINC: ZINC000045258600
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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