Chemical Components in the PDB

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1V7 : Summary

Code

1V7

One-letter code

X

Molecule name

2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1R)-2-[2-(2-tert-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-N-methyl-benzimidazole-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1~{R})-2-[2-(2-~{tert}-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-~{N}-methyl-benzimidazole-5-carboxamide

Formula

C37 H39 Br N4 O6

Formal charge

0

Molecular weight

715.633 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(=O)c1ccc2n([CH](CNC(=O)COc3ccccc3C(C)(C)C)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccccc1OCC(=O)NCC(c2ccc(c(c2)OC)OC)n3c4ccc(cc4nc3c5ccc(c(c5)O)Br)C(=O)NC
Canonical SMILES CACTVS 3.385 CNC(=O)c1ccc2n([C@@H](CNC(=O)COc3ccccc3C(C)(C)C)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccccc1OCC(=O)NC[C@@H](c2ccc(c(c2)OC)OC)n3c4ccc(cc4nc3c5ccc(c(c5)O)Br)C(=O)NC

IUPAC InChI

InChI=1S/C37H39BrN4O6/c1-37(2,3)25-9-7-8-10-31(25)48-21-34(44)40-20-29(22-13-16-32(46-5)33(19-22)47-6)42-28-15-12-24(36(45)39-4)17-27(28)41-35(42)23-11-14-26(38)30(43)18-23/h7-19,29,43H,20-21H2,1-6H3,(H,39,45)(H,40,44)/t29-/m0/s1

IUPAC InChI key

NVXVCMOQLYUYSD-LJAQVGFWSA-N
1V7

wwPDB Information

Atom count

87 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-24

Last modified at

2022-04-22

Status

Released

Obsoleted

Not Assigned