Chemical Components in the PDB

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D94 : Summary

Code

D94

One-letter code

X

Molecule name

3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
OpenEye OEToolkits 1.5.0 3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[5,1-c]pyrazin-8-amine

Formula

C30 H31 N7

Formal charge

0

Molecular weight

489.614 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1cc(ccc1ccc2c3ccccc3)c5nc(n4ccnc(N)c45)C7CC(N6CCN(CC6)C)C7
SMILES CACTVS 3.341 CN1CCN(CC1)[CH]2C[CH](C2)c3nc(c4ccc5ccc(nc5c4)c6ccccc6)c7n3ccnc7N
SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)C2CC(C2)c3nc(c4n3ccnc4N)c5ccc6ccc(nc6c5)c7ccccc7
Canonical SMILES CACTVS 3.341 CN1CCN(CC1)[C@H]2C[C@H](C2)c3nc(c4ccc5ccc(nc5c4)c6ccccc6)c7n3ccnc7N
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)C2CC(C2)c3nc(c4n3ccnc4N)c5ccc6ccc(nc6c5)c7ccccc7

IUPAC InChI

InChI=1S/C30H31N7/c1-35-13-15-36(16-14-35)24-17-23(18-24)30-34-27(28-29(31)32-11-12-37(28)30)22-8-7-21-9-10-25(33-26(21)19-22)20-5-3-2-4-6-20/h2-12,19,23-24H,13-18H2,1H3,(H2,31,32)/t23-,24+

IUPAC InChI key

PDJARQSWGDDFHH-PSWAGMNNSA-N
D94

wwPDB Information

Atom count

68 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned