Chemical Components in the PDB

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3IG : Summary

Code

3IG

One-letter code

X

Molecule name

N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl}acetamide
OpenEye OEToolkits 1.5.0 N-[2-[6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]ethanamide

Formula

C20 H26 N6 O3

Formal charge

0

Molecular weight

398.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCN1c3c(OC(C1=O)(C)C)ccc(c2c(nc(nc2N)N)CC)c3)C
SMILES CACTVS 3.341 CCc1nc(N)nc(N)c1c2ccc3OC(C)(C)C(=O)N(CCNC(C)=O)c3c2
SMILES OpenEye OEToolkits 1.5.0 CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)(C)C)CCNC(=O)C
Canonical SMILES CACTVS 3.341 CCc1nc(N)nc(N)c1c2ccc3OC(C)(C)C(=O)N(CCNC(C)=O)c3c2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)(C)C)CCNC(=O)C

IUPAC InChI

InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)

IUPAC InChI key

GBXSOZDYCSBLQX-UHFFFAOYSA-N
3IG

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned