Chemical Components in the PDB

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FR8 : Summary

Code

FR8

One-letter code

X

Molecule name

1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE

Synonyms

FR235380

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(1R)-1-(hydroxymethyl)-3-{6-[(5-phenylpentanoyl)amino]-1H-indol-1-yl}propyl]-1H-imidazole-4-carboxamide
OpenEye OEToolkits 1.5.0 1-[(2R)-1-hydroxy-4-[6-(5-phenylpentanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide

Formula

C27 H31 N5 O3

Formal charge

0

Molecular weight

473.567 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)c1ncn(c1)C(CO)CCn3c2cc(ccc2cc3)NC(=O)CCCCc4ccccc4
SMILES CACTVS 3.341 NC(=O)c1cn(cn1)[CH](CO)CCn2ccc3ccc(NC(=O)CCCCc4ccccc4)cc23
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCCCC(=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)CCCCc4ccccc4)cc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCCCC(=O)Nc2ccc3ccn(c3c2)CC[C@H](CO)n4cc(nc4)C(=O)N

IUPAC InChI

InChI=1S/C27H31N5O3/c28-27(35)24-17-32(19-29-24)23(18-33)13-15-31-14-12-21-10-11-22(16-25(21)31)30-26(34)9-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-12,14,16-17,19,23,33H,4-5,8-9,13,15,18H2,(H2,28,35)(H,30,34)/t23-/m1/s1

IUPAC InChI key

SLLHIZOLSGWMLR-HSZRJFAPSA-N
FR8

wwPDB Information

Atom count

66 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned