Chemical Components in the PDB

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NQP : Summary

Code

NQP

One-letter code

X

Molecule name

4-{[(3R)-1-(but-3-en-1-yl)-3-methyl-4-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(3R)-1-(but-3-en-1-yl)-3-methyl-4-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
OpenEye OEToolkits 2.0.7 4-[[(3~{R})-1-but-3-enyl-3-methyl-4-(oxan-4-yl)-2-oxidanylidene-3~{H}-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide

Formula

C31 H42 N6 O4

Formal charge

0

Molecular weight

562.703 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [C@H](=C)CCN5c3ccc(Nc2ccc(C(NC1CCN(C)CC1)=O)cc2OC)nc3N(C4CCOCC4)C(C5=O)C
SMILES CACTVS 3.385 COc1cc(ccc1Nc2ccc3N(CCC=C)C(=O)[CH](C)N(C4CCOCC4)c3n2)C(=O)NC5CCN(C)CC5
SMILES OpenEye OEToolkits 2.0.7 CC1C(=O)N(c2ccc(nc2N1C3CCOCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)CCC=C
Canonical SMILES CACTVS 3.385 COc1cc(ccc1Nc2ccc3N(CCC=C)C(=O)[C@@H](C)N(C4CCOCC4)c3n2)C(=O)NC5CCN(C)CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1C(=O)N(c2ccc(nc2N1C3CCOCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)CCC=C

IUPAC InChI

InChI=1S/C31H42N6O4/c1-5-6-15-36-26-9-10-28(34-29(26)37(21(2)31(36)39)24-13-18-41-19-14-24)33-25-8-7-22(20-27(25)40-4)30(38)32-23-11-16-35(3)17-12-23/h5,7-10,20-21,23-24H,1,6,11-19H2,2-4H3,(H,32,38)(H,33,34)/t21-/m1/s1

IUPAC InChI key

YEZKKIMJJAQTOO-OAQYLSRUSA-N
NQP

wwPDB Information

Atom count

83 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-24

Last modified at

2020-05-22

Status

Released

Obsoleted

Not Assigned