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BioLiP

PDB CCD ID: 3OZ
Number of entries in BioLiP: 1
Chemical formula: C25 H22 Cl2 N2 O4
InChI: InChI=1S/C25H22Cl2N2O4/c1-15-10-16(6-9-22(15)33-14-23(30)31)12-29-13-17-4-2-3-5-19(17)24(29)25(32)28-21-8-7-18(26)11-20(21)27/h2-11,24H,12-14H2,1H3,(H,28,32)(H,30,31)/t24-/m0/s1
InChIKey: MRCUMHGGUAFXSG-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(ccc1OCC(=O)O)CN2Cc3ccccc3C2C(=O)Nc4ccc(cc4Cl)Cl
CACTVS 3.370Cc1cc(CN2Cc3ccccc3[CH]2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(O)=O
OpenEye OEToolkits 1.7.0Cc1cc(ccc1OCC(=O)O)C[N@@]2Cc3ccccc3[C@H]2C(=O)Nc4ccc(cc4Cl)Cl
ACDLabs 12.01Clc1ccc(c(Cl)c1)NC(=O)C3c2ccccc2CN3Cc4ccc(OCC(=O)O)c(c4)C
CACTVS 3.370Cc1cc(CN2Cc3ccccc3[C@H]2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(O)=O
Name:[4-({(1S)-1-[(2,4-dichlorophenyl)carbamoyl]-1,3-dihydro-2H-isoindol-2-yl}methyl)-2-methylphenoxy]acetic acid
ZINC: ZINC000064479696
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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