Chemical Components in the PDB

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18P : Summary

Code

18P

One-letter code

X

Molecule name

N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide
OpenEye OEToolkits 1.7.2 N-[3-[(5R)-3-azanyl-1,5-dimethyl-6-oxidanylidene-2H-pyrazin-5-yl]phenyl]-5-chloranyl-pyridine-2-carboxamide

Formula

C18 H18 Cl N5 O2

Formal charge

0

Molecular weight

371.821 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(nc1)C(=O)Nc2cccc(c2)C3(N=C(N)CN(C3=O)C)C
SMILES CACTVS 3.370 CN1CC(=N[C](C)(C1=O)c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N
SMILES OpenEye OEToolkits 1.7.2 CC1(C(=O)N(CC(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)Cl
Canonical SMILES CACTVS 3.370 CN1CC(=N[C@@](C)(C1=O)c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N
Canonical SMILES OpenEye OEToolkits 1.7.2 C[C@]1(C(=O)N(CC(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)Cl

IUPAC InChI

InChI=1S/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)/t18-/m1/s1

IUPAC InChI key

MRYFMHAPTQCQLE-GOSISDBHSA-N
18P

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-13

Last modified at

2011-11-04

Status

Released

Obsoleted

Not Assigned