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BioLiP

PDB CCD ID: TX3
Number of entries in BioLiP: 4
Chemical formula: C22 H16 Br2 Cl N O3
InChI: InChI=1S/C22H16Br2ClNO3/c1-13-6-2-3-7-16(13)22(28)29-20-14(10-15(23)11-18(20)24)12-26-21(27)17-8-4-5-9-19(17)25/h2-11H,12H2,1H3,(H,26,27)
InChIKey: ZXLLGHNQLPHULK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3Cl
CACTVS 3.352Cc1ccccc1C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3Cl
ACDLabs 11.02Brc2cc(Br)cc(c2OC(=O)c1ccccc1C)CNC(=O)c3ccccc3Cl
Name:2,4-dibromo-6-({[(2-chlorophenyl)carbonyl]amino}methyl)phenyl 2-methylbenzoate
ZINC: ZINC000002891742
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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