Chemical Components in the PDB

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748 : Summary

Code

748

One-letter code

X

Molecule name

N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 ~{N}-[2-(dimethylamino)ethyl]-~{N}-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide

Formula

C34 H34 N8 O2

Formal charge

0

Molecular weight

586.686 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)CCN(Cc1ccc(cc1)C(=O)Nc2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)C(=O)c5cccnc5
SMILES OpenEye OEToolkits 2.0.5 Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN(CCN(C)C)C(=O)c5cccnc5
Canonical SMILES CACTVS 3.385 CN(C)CCN(Cc1ccc(cc1)C(=O)Nc2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)C(=O)c5cccnc5
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN(CCN(C)C)C(=O)c5cccnc5

IUPAC InChI

InChI=1S/C34H34N8O2/c1-24-8-13-29(20-31(24)40-34-37-17-14-30(39-34)27-6-4-15-35-21-27)38-32(43)26-11-9-25(10-12-26)23-42(19-18-41(2)3)33(44)28-7-5-16-36-22-28/h4-17,20-22H,18-19,23H2,1-3H3,(H,38,43)(H,37,39,40)

IUPAC InChI key

NWVOHJOHQOHBMB-UHFFFAOYSA-N
748

wwPDB Information

Atom count

78 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-23

Last modified at

2017-08-11

Status

Released

Obsoleted

Not Assigned