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A1ICG : Summary

Code

A1ICG

One-letter code

X

Molecule name

~{N}-(4-bromanyl-2-methyl-phenyl)-2-[methyl-[(8-methyl-7-oxidanyl-2-oxidanylidene-chromen-4-yl)methyl]amino]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(4-bromanyl-2-methyl-phenyl)-2-[methyl-[(8-methyl-7-oxidanyl-2-oxidanylidene-chromen-4-yl)methyl]amino]ethanamide

Formula

C21 H21 Br N2 O4

Formal charge

0

Molecular weight

445.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(CC(=O)Nc1ccc(Br)cc1C)CC2=CC(=O)Oc3c(C)c(O)ccc23
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1NC(=O)CN(C)CC2=CC(=O)Oc3c2ccc(c3C)O)Br
Canonical SMILES CACTVS 3.385 CN(CC(=O)Nc1ccc(Br)cc1C)CC2=CC(=O)Oc3c(C)c(O)ccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1NC(=O)CN(C)CC2=CC(=O)Oc3c2ccc(c3C)O)Br

IUPAC InChI

InChI=1S/C21H21BrN2O4/c1-12-8-15(22)4-6-17(12)23-19(26)11-24(3)10-14-9-20(27)28-21-13(2)18(25)7-5-16(14)21/h4-9,25H,10-11H2,1-3H3,(H,23,26)

IUPAC InChI key

VRVRPZJTYVPJNC-UHFFFAOYSA-N
A1ICG

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-05-23

Last modified at

2024-08-16

Status

Released

Obsoleted

Not Assigned