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BioLiP

PDB CCD ID: 58W
Number of entries in BioLiP: 1
Chemical formula: C17 H16 Cl N O3
InChI: InChI=1S/C17H16ClNO3/c18-12-9-13(15(21)10-14(12)20)19-16(22)17(7-4-8-17)11-5-2-1-3-6-11/h1-3,5-6,9-10,20-21H,4,7-8H2,(H,19,22)
InChIKey: BOHOWRMNYYPMPP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2(CCC2)C(=O)Nc3cc(c(cc3O)O)Cl
ACDLabs 12.01c3c(C1(CCC1)C(=O)Nc2cc(Cl)c(O)cc2O)cccc3
CACTVS 3.385Oc1cc(O)c(NC(=O)C2(CCC2)c3ccccc3)cc1Cl
Name:N-(5-chloro-2,4-dihydroxyphenyl)-1-phenylcyclobutanecarboxamide
ChEMBL: CHEMBL3613953
ZINC: ZINC000205957269
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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