Chemical Components in the PDB

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NRC : Summary

Code

NRC

One-letter code

X

Molecule name

methyl (2R)-2-(3-chlorophenyl)-3-[(4-methylpyridin-3-yl)amino]-3-oxopropanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (2R)-2-(3-chlorophenyl)-3-[(4-methylpyridin-3-yl)amino]-3-oxopropanoate
OpenEye OEToolkits 2.0.7 methyl (2~{R})-2-(3-chlorophenyl)-3-[(4-methylpyridin-3-yl)amino]-3-oxidanylidene-propanoate

Formula

C16 H15 Cl N2 O3

Formal charge

0

Molecular weight

318.755 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cnccc1C)C(c1cccc(Cl)c1)C(=O)OC
SMILES CACTVS 3.385 COC(=O)[CH](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)[C@@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)C(=O)OC

IUPAC InChI

InChI=1S/C16H15ClN2O3/c1-10-6-7-18-9-13(10)19-15(20)14(16(21)22-2)11-4-3-5-12(17)8-11/h3-9,14H,1-2H3,(H,19,20)/t14-/m1/s1

IUPAC InChI key

LOFUGDOYUSJHEA-CQSZACIVSA-N
NRC

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-16

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned