Chemical Components in the PDB

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D49 : Summary

Code

D49

One-letter code

X

Molecule name

2-[4-[(2~{R})-4-[4-(6-carboxy-1~{H}-benzimidazol-2-yl)phenoxy]-2-oxidanyl-butoxy]phenyl]-1~{H}-benzimidazole-5-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[4-[(2~{R})-4-[4-(6-carboxy-1~{H}-benzimidazol-2-yl)phenoxy]-2-oxidanyl-butoxy]phenyl]-1~{H}-benzimidazole-5-carboxylic acid

Formula

C32 H26 N4 O7

Formal charge

0

Molecular weight

578.571 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH](CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)C(O)=O)COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)O)OCCC(COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(=O)O)O
Canonical SMILES CACTVS 3.385 O[C@H](CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)C(O)=O)COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)O)OCC[C@H](COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(=O)O)O

IUPAC InChI

InChI=1S/C32H26N4O7/c37-22(17-43-24-9-3-19(4-10-24)30-34-26-12-6-21(32(40)41)16-28(26)36-30)13-14-42-23-7-1-18(2-8-23)29-33-25-11-5-20(31(38)39)15-27(25)35-29/h1-12,15-16,22,37H,13-14,17H2,(H,33,35)(H,34,36)(H,38,39)(H,40,41)/t22-/m1/s1

IUPAC InChI key

QQYJHKTWHJAQJJ-JOCHJYFZSA-N
D49

wwPDB Information

Atom count

69 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-15

Last modified at

2019-05-24

Status

Released

Obsoleted

Not Assigned