Chemical Components in the PDB

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H4R : Summary

Code

H4R

One-letter code

X

Molecule name

4-[(1~{R},5~{S})-6-[2-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[(1~{R},5~{S})-6-[2-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid

Formula

C26 H28 N4 O4

Formal charge

0

Molecular weight

460.525 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[CH]5CN(CCCC(O)=O)C[CH]45
SMILES OpenEye OEToolkits 2.0.7 CC(c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4C5C4CN(C5)CCCC(=O)O)O
Canonical SMILES CACTVS 3.385 C[C@H](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[C@H]5CN(CCCC(O)=O)C[C@@H]45
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[C@H]5[C@@H]4CN(C5)CCCC(=O)O)O

IUPAC InChI

InChI=1S/C26H28N4O4/c1-17(31)26-27-10-12-30(26)14-20-13-24(34-28-20)19-7-4-18(5-8-19)6-9-21-22-15-29(16-23(21)22)11-2-3-25(32)33/h4-5,7-8,10,12-13,17,21-23,31H,2-3,11,14-16H2,1H3,(H,32,33)/t17-,21-,22-,23+/m0/s1

IUPAC InChI key

PULUMLQUYYSBOR-KEIZBESESA-N
H4R

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-05

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned