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BioLiP Library

PDB CCD ID: 85C
Number of entries in BioLiP: 4
Chemical formula: C22 H21 Cl N4 O4
InChI: InChI=1S/C22H21ClN4O4/c1-12-2-4-15(9-17(12)23)25-22(31)24-10-13-3-5-16-14(8-13)11-27(21(16)30)18-6-7-19(28)26-20(18)29/h2-5,8-9,18H,6-7,10-11H2,1H3,(H2,24,25,31)(H,26,28,29)/t18-/m0/s1
InChIKey: DOEVCIHTTTYVCC-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(NC(=O)NCc2ccc3c(CN([CH]4CCC(=O)NC4=O)C3=O)c2)cc1Cl
CACTVS 3.385Cc1ccc(NC(=O)NCc2ccc3c(CN([C@H]4CCC(=O)NC4=O)C3=O)c2)cc1Cl
ACDLabs 12.01c2c(CNC(=O)Nc1cc(Cl)c(C)cc1)cc3c(c2)C(N(C3)C4C(NC(CC4)=O)=O)=O
OpenEye OEToolkits 2.0.4Cc1ccc(cc1Cl)NC(=O)NCc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O
OpenEye OEToolkits 2.0.4Cc1ccc(cc1Cl)NC(=O)NCc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)NC4=O
Name:1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)urea
ZINC: ZINC000113026416
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)(download the PDF file).
  • 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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