Chemical Components in the PDB

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A4M : Summary

Code

A4M

One-letter code

X

Molecule name

[3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-3-yl}methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-3-yl}methanone
OpenEye OEToolkits 2.0.6 [3-(6-azanyl-2-methyl-purin-9-yl)azetidin-1-yl]-[5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-pyrazol-3-yl]methanone

Formula

C26 H38 N10 O

Formal charge

0

Molecular weight

506.646 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c21c(nc(nc1n(cn2)C6CN(C(c5cc(CN4CCN(C3CCCCCC3)CC4)n(C)n5)=O)C6)C)N
SMILES CACTVS 3.385 Cn1nc(cc1CN2CCN(CC2)C3CCCCCC3)C(=O)N4CC(C4)n5cnc6c(N)nc(C)nc56
SMILES OpenEye OEToolkits 2.0.6 Cc1nc(c2c(n1)n(cn2)C3CN(C3)C(=O)c4cc(n(n4)C)CN5CCN(CC5)C6CCCCCC6)N
Canonical SMILES CACTVS 3.385 Cn1nc(cc1CN2CCN(CC2)C3CCCCCC3)C(=O)N4CC(C4)n5cnc6c(N)nc(C)nc56
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1nc(c2c(n1)n(cn2)C3CN(C3)C(=O)c4cc(n(n4)C)CN5CCN(CC5)C6CCCCCC6)N

IUPAC InChI

InChI=1S/C26H38N10O/c1-18-29-24(27)23-25(30-18)36(17-28-23)21-15-35(16-21)26(37)22-13-20(32(2)31-22)14-33-9-11-34(12-10-33)19-7-5-3-4-6-8-19/h13,17,19,21H,3-12,14-16H2,1-2H3,(H2,27,29,30)

IUPAC InChI key

YBGLVGMKTGYRQH-UHFFFAOYSA-N
A4M

wwPDB Information

Atom count

75 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-06

Last modified at

2017-07-28

Status

Released

Obsoleted

Not Assigned