Chemical Components in the PDB

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A1ID9 : Summary

Code

A1ID9

One-letter code

X

Molecule name

(1~{R})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol

Formula

C24 H26 Br F2 N3 O2

Formal charge

0

Molecular weight

506.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2nccc([CH](O)C[CH]3CC[CH](CC3)NCc4cc(F)c(Br)c(F)c4)c2n1
SMILES OpenEye OEToolkits 2.0.7 COc1ccc2c(n1)c(ccn2)C(CC3CCC(CC3)NCc4cc(c(c(c4)F)Br)F)O
Canonical SMILES CACTVS 3.385 COc1ccc2nccc([C@H](O)C[C@@H]3CC[C@H](CC3)NCc4cc(F)c(Br)c(F)c4)c2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc2c(n1)c(ccn2)[C@@H](CC3CCC(CC3)NCc4cc(c(c(c4)F)Br)F)O

IUPAC InChI

InChI=1S/C24H26BrF2N3O2/c1-32-22-7-6-20-24(30-22)17(8-9-28-20)21(31)12-14-2-4-16(5-3-14)29-13-15-10-18(26)23(25)19(27)11-15/h6-11,14,16,21,29,31H,2-5,12-13H2,1H3/t14-,16-,21-/m1/s1

IUPAC InChI key

RCLQISQKEHCDJQ-IUSZMWJPSA-N
A1ID9

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-06-13

Last modified at

2024-08-02

Status

Released

Obsoleted

Not Assigned