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BioLiP

PDB CCD ID: 66H
Number of entries in BioLiP: 2
Chemical formula: C21 H18 N4 O3
InChI: InChI=1S/C21H18N4O3/c1-25-19(27)21(24-20(25)22,14-7-3-2-4-8-14)15-9-5-10-16(13-15)23-18(26)17-11-6-12-28-17/h2-13H,1H3,(H2,22,24)(H,23,26)/t21-/m1/s1
InChIKey: SOHROZVXKZYZIE-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=N)N[C@](C1=O)(c2ccccc2)c3cccc(NC(=O)c4occc4)c3
OpenEye OEToolkits 2.0.4[H]/N=C/1\N[C@](C(=O)N1C)(c2ccccc2)c3cccc(c3)NC(=O)c4ccco4
OpenEye OEToolkits 2.0.4CN1C(=O)C(NC1=N)(c2ccccc2)c3cccc(c3)NC(=O)c4ccco4
ACDLabs 12.01C1(NC(/N(C1=O)C)=N)(c3cc(NC(c2ccco2)=O)ccc3)c4ccccc4
CACTVS 3.385CN1C(=N)N[C](C1=O)(c2ccccc2)c3cccc(NC(=O)c4occc4)c3
Name:N-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]phenyl}furan-2-carboxamide
ZINC: ZINC000200282302
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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