Chemical Components in the PDB

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3P2 : Summary

Code

3P2

One-letter code

X

Molecule name

N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine
OpenEye OEToolkits 1.9.2 N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine

Formula

C21 H23 N5 O

Formal charge

0

Molecular weight

361.44 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1ccn2c(NC(C)(C)C)c(nc2c1)c4ccc(c3c(onc3C)C)cc4
SMILES CACTVS 3.385 Cc1onc(C)c1c2ccc(cc2)c3nc4cnccn4c3NC(C)(C)C
SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(on1)C)c2ccc(cc2)c3c(n4ccncc4n3)NC(C)(C)C
Canonical SMILES CACTVS 3.385 Cc1onc(C)c1c2ccc(cc2)c3nc4cnccn4c3NC(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(on1)C)c2ccc(cc2)c3c(n4ccncc4n3)NC(C)(C)C

IUPAC InChI

InChI=1S/C21H23N5O/c1-13-18(14(2)27-25-13)15-6-8-16(9-7-15)19-20(24-21(3,4)5)26-11-10-22-12-17(26)23-19/h6-12,24H,1-5H3

IUPAC InChI key

YXPVTKHEWGXKEY-UHFFFAOYSA-N
3P2

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-30

Last modified at

2014-10-24

Status

Released

Obsoleted

Not Assigned