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BioLiP

PDB CCD ID: IA2
Number of entries in BioLiP: 1
Chemical formula: C10 H4 Cl5 N O
InChI: InChI=1S/C10H4Cl5NO/c11-3-1-4(9(17)5(12)2-3)8-6(13)7(14)10(15)16-8/h1-2,16-17H
InChIKey: FBRLLYYPGGXCKT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Oc1c(Cl)cc(Cl)cc1c2[nH]c(Cl)c(Cl)c2Cl
ACDLabs 10.04Clc2c(c1cc(Cl)cc(Cl)c1O)nc(Cl)c2Cl
OpenEye OEToolkits 1.6.1c1c(cc(c(c1c2c(c(c([nH]2)Cl)Cl)Cl)O)Cl)Cl
Name:2,4-DICHLORO-6-(3,4,5-TRICHLORO-1H-PYRROL-2YL)PHENOL
ChEMBL: CHEMBL1738815
ZINC: ZINC000013450441
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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