Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

6C0 : Summary

Code

6C0

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate
OpenEye OEToolkits 2.0.4 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

Formal charge

0

Molecular weight

411.236 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

HIYQDMHJUHUDDN-UHFFFAOYSA-N
6C0

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-08

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned