Chemical Components in the PDB

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BG0 : Summary

Code

BG0

One-letter code

X

Molecule name

(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile
OpenEye OEToolkits 2.0.6 (4~{R})-2,7,8-tris(azanyl)-4-(3-bromanyl-4,5-dimethoxy-phenyl)-4~{H}-chromene-3-carbonitrile

Formula

C18 H17 Br N4 O3

Formal charge

0

Molecular weight

417.257 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc3cc(C1C(=C(N)Oc2c(N)c(N)ccc12)C#N)cc(c3OC)Br
SMILES CACTVS 3.385 COc1cc(cc(Br)c1OC)[CH]2c3ccc(N)c(N)c3OC(=C2C#N)N
SMILES OpenEye OEToolkits 2.0.6 COc1cc(cc(c1OC)Br)C2c3ccc(c(c3OC(=C2C#N)N)N)N
Canonical SMILES CACTVS 3.385 COc1cc(cc(Br)c1OC)[C@@H]2c3ccc(N)c(N)c3OC(=C2C#N)N
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc(cc(c1OC)Br)[C@@H]2c3ccc(c(c3OC(=C2C#N)N)N)N

IUPAC InChI

InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1

IUPAC InChI key

JXONINOYTKKXQQ-CQSZACIVSA-N
BG0

wwPDB Information

Atom count

43 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-31

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned