6C0

methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate

Created:	2016-03-08
Last modified:	2016-05-04

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1 entries where 6C0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	16

2D diagram of 6C0

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Chemical Component Summary
Name	methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate
Systematic Name (OpenEye OEToolkits)	methyl 3-chloranyl-2-[2-[1-[(5-chloranylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-bis(oxidanyl)benzoate
Formula	C₁₈ H₁₆ Cl₂ N₂ O₅
Molecular Weight	411.236
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COC(c1c(c(c(cc1O)O)Cl)CCc2n(ccn2)Cc3oc(cc3)Cl)=O
SMILES	CACTVS	3.385	COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3oc(Cl)cc3
SMILES	OpenEye OEToolkits	2.0.4	COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(o3)Cl)Cl)O)O
Canonical SMILES	CACTVS	3.385	COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3oc(Cl)cc3
Canonical SMILES	OpenEye OEToolkits	2.0.4	COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(o3)Cl)Cl)O)O
InChI	InChI	1.03	InChI=1S/C18H16Cl2N2O5/c1-26-18(25)16-11(17(20)13(24)8-12(16)23)3-5-15-21-6-7-22(15)9-10-2-4-14(19)27-10/h2,4,6-8,23-24H,3,5,9H2,1H3
InChIKey	InChI	1.03	HIYQDMHJUHUDDN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3804872
PubChem	118988437
ChEMBL	CHEMBL3804872

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.