Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

M0Y : Summary

Code

M0Y

One-letter code

X

Molecule name

4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide
OpenEye OEToolkits 1.7.6 4-(aminocarbonylamino)-1-naphthalen-1-yl-pyrazole-3-carboxamide

Formula

C15 H13 N5 O2

Formal charge

0

Molecular weight

295.296 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cccc3
SMILES CACTVS 3.385 NC(=O)Nc1cn(nc1C(N)=O)c2cccc3ccccc23
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cccc2n3cc(c(n3)C(=O)N)NC(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)Nc1cn(nc1C(N)=O)c2cccc3ccccc23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cccc2n3cc(c(n3)C(=O)N)NC(=O)N

IUPAC InChI

InChI=1S/C15H13N5O2/c16-14(21)13-11(18-15(17)22)8-20(19-13)12-7-3-5-9-4-1-2-6-10(9)12/h1-8H,(H2,16,21)(H3,17,18,22)

IUPAC InChI key

CJQCPTLUHOGRQY-UHFFFAOYSA-N
M0Y

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-09

Last modified at

2014-03-28

Status

Released

Obsoleted

Not Assigned