Chemical Components in the PDB

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7U8 : Summary

Code

7U8

One-letter code

X

Molecule name

methyl 4-[5,6-bis(chloranyl)-1H-indol-3-yl]-3-(5-chloranyl-1H-indol-3-yl)-1H-pyrrole-2-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl 4-[5,6-bis(chloranyl)-1~{H}-indol-3-yl]-3-(5-chloranyl-1~{H}-indol-3-yl)-1~{H}-pyrrole-2-carboxylate

Formula

C22 H14 Cl3 N3 O2

Formal charge

0

Molecular weight

458.724 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)c1[nH]cc(c2c[nH]c3cc(Cl)c(Cl)cc23)c1c4c[nH]c5ccc(Cl)cc45
SMILES OpenEye OEToolkits 2.0.7 COC(=O)c1c(c(c[nH]1)c2c[nH]c3c2cc(c(c3)Cl)Cl)c4c[nH]c5c4cc(cc5)Cl
Canonical SMILES CACTVS 3.385 COC(=O)c1[nH]cc(c2c[nH]c3cc(Cl)c(Cl)cc23)c1c4c[nH]c5ccc(Cl)cc45
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)c1c(c(c[nH]1)c2c[nH]c3c2cc(c(c3)Cl)Cl)c4c[nH]c5c4cc(cc5)Cl

IUPAC InChI

InChI=1S/C22H14Cl3N3O2/c1-30-22(29)21-20(14-8-26-18-3-2-10(23)4-11(14)18)15(9-28-21)13-7-27-19-6-17(25)16(24)5-12(13)19/h2-9,26-28H,1H3

IUPAC InChI key

HJXJUNZGSRTQEN-UHFFFAOYSA-N
7U8

wwPDB Information

Atom count

44 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-26

Last modified at

2022-02-25

Status

Released

Obsoleted

Not Assigned