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BioLiP

PDB CCD ID: Z7G
Number of entries in BioLiP: 1
Chemical formula: C17 H18 Cl2 O3
InChI: InChI=1S/C17H18Cl2O3/c1-10(2)13-8-12(4-5-16(13)21-3)22-17-14(18)6-11(9-20)7-15(17)19/h4-8,10,20H,9H2,1-3H3
InChIKey: YJBUGSRJCVSLKC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(Oc2c(Cl)cc(CO)cc2Cl)cc1C(C)C
ACDLabs 12.01c1(c(Cl)cc(cc1Cl)CO)Oc2ccc(c(c2)C(C)C)OC
OpenEye OEToolkits 2.0.7CC(C)c1cc(ccc1OC)Oc2c(cc(cc2Cl)CO)Cl
Name:{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}methanol
ChEMBL: CHEMBL4797657
ZINC: ZINC000038287605
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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