Chemical Components in the PDB

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A1H56 : Summary

Code

A1H56

One-letter code

X

Molecule name

~{N}-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridin-2-yl]carbonylamino]-2-methyl-phenyl]-2-methyl-phenyl]-5-[[3-(methylsulfonylamino)propylamino]methyl]pyridine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridin-2-yl]carbonylamino]-2-methyl-phenyl]-2-methyl-phenyl]-5-[[3-(methylsulfonylamino)propylamino]methyl]pyridine-2-carboxamide

Formula

C34 H41 N7 O5 S

Formal charge

0

Molecular weight

659.798 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1c3cccc(NC(=O)c4ccc(CNCCCN[S](C)(=O)=O)cn4)c3C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cccc1NC(=O)c2ccc(cn2)CNCCCNS(=O)(=O)C)c3cccc(c3C)NC(=O)c4ccc(cn4)CNCCO
Canonical SMILES CACTVS 3.385 Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1c3cccc(NC(=O)c4ccc(CNCCCN[S](C)(=O)=O)cn4)c3C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cccc1NC(=O)c2ccc(cn2)CNCCCNS(=O)(=O)C)c3cccc(c3C)NC(=O)c4ccc(cn4)CNCCO

IUPAC InChI

InChI=1S/C34H41N7O5S/c1-23-27(28-8-5-10-30(24(28)2)41-34(44)32-14-12-26(22-38-32)20-36-17-18-42)7-4-9-29(23)40-33(43)31-13-11-25(21-37-31)19-35-15-6-16-39-47(3,45)46/h4-5,7-14,21-22,35-36,39,42H,6,15-20H2,1-3H3,(H,40,43)(H,41,44)

IUPAC InChI key

DLMVYWVXLURSSE-UHFFFAOYSA-N
A1H56

wwPDB Information

Atom count

88 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-03-14

Last modified at

2024-06-14

Status

Released

Obsoleted

Not Assigned