Chemical Components in the PDB

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45Q : Summary

Code

45Q

One-letter code

X

Molecule name

N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
OpenEye OEToolkits 2.0.4 ~{N}-[3-(4-azanyl-3-methyl-phenyl)-1~{H}-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

Formula

C23 H28 N6 O

Formal charge

0

Molecular weight

404.508 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(nnc(c1cc(c(N)cc1)C)c2)NC(c3ccc(cc3)CN4CCN(CC4)C)=O
SMILES CACTVS 3.385 CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(N)c(C)c4
SMILES OpenEye OEToolkits 2.0.4 Cc1cc(ccc1N)c2cc([nH]n2)NC(=O)c3ccc(cc3)CN4CCN(CC4)C
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(N)c(C)c4
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1cc(ccc1N)c2cc([nH]n2)NC(=O)c3ccc(cc3)CN4CCN(CC4)C

IUPAC InChI

InChI=1S/C23H28N6O/c1-16-13-19(7-8-20(16)24)21-14-22(27-26-21)25-23(30)18-5-3-17(4-6-18)15-29-11-9-28(2)10-12-29/h3-8,13-14H,9-12,15,24H2,1-2H3,(H2,25,26,27,30)

IUPAC InChI key

BUBLMWQDUODHGD-UHFFFAOYSA-N
45Q

wwPDB Information

Atom count

58 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-24

Last modified at

2016-05-13

Status

Released

Obsoleted

Not Assigned