Chemical Components in the PDB

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D0F : Summary

Code

D0F

One-letter code

X

Molecule name

(2S)-2-[[(2S)-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid

Synonyms

N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid

Formula

C23 H32 N2 O4

Formal charge

0

Molecular weight

400.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)CCC3CCCCC3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCN2C(=O)CCC3CCCCC3
Canonical SMILES CACTVS 3.385 OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3

IUPAC InChI

InChI=1S/C23H32N2O4/c26-21(14-13-17-8-3-1-4-9-17)25-15-7-12-20(25)22(27)24-19(23(28)29)16-18-10-5-2-6-11-18/h2,5-6,10-11,17,19-20H,1,3-4,7-9,12-16H2,(H,24,27)(H,28,29)/t19-,20-/m0/s1

IUPAC InChI key

FYUKGHZWIUVSTO-PMACEKPBSA-N
D0F

wwPDB Information

Atom count

61 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-29

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned