Chemical Components in the PDB

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FR4 : Summary

Code

FR4

One-letter code

X

Molecule name

1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE

Synonyms

1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPYL)AMINO]-1H-INDOL-1-YL}-1H-IMIDAZOLE-4-CARBOXAMIDE
FR233624

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(1R)-1-(hydroxymethyl)-3-{6-[(3-phenylpropanoyl)amino]-1H-indol-1-yl}propyl]-1H-imidazole-4-carboxamide
OpenEye OEToolkits 1.5.0 1-[(2R)-1-hydroxy-4-[6-(3-phenylpropanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide

Formula

C25 H27 N5 O3

Formal charge

0

Molecular weight

445.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)c1ncn(c1)C(CO)CCn3c2cc(ccc2cc3)NC(=O)CCc4ccccc4
SMILES CACTVS 3.341 NC(=O)c1cn(cn1)[CH](CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc23
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCC(=O)Nc2ccc3ccn(c3c2)CCC(CO)n4cc(nc4)C(=O)N
Canonical SMILES CACTVS 3.341 NC(=O)c1cn(cn1)[C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCC(=O)Nc2ccc3ccn(c3c2)CC[C@H](CO)n4cc(nc4)C(=O)N

IUPAC InChI

InChI=1S/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/t21-/m1/s1

IUPAC InChI key

GUYYFMCFEPDDFL-OAQYLSRUSA-N
FR4

wwPDB Information

Atom count

60 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-10-05

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned