Chemical Components in the PDB

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6OV : Summary

Code

6OV

One-letter code

X

Molecule name

3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide
OpenEye OEToolkits 2.0.4 (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

Formula

C22 H33 N5 O2

Formal charge

0

Molecular weight

399.53 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3CCCC(CC(C(N1CCCC1C(NCc2ccc(cc2)C(N)=[N@H])=O)=O)N)C3
SMILES CACTVS 3.385 N[CH](CC1CCCCC1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=N
SMILES OpenEye OEToolkits 2.0.4 c1cc(ccc1CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)N)C(=N)N
Canonical SMILES CACTVS 3.385 N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N
Canonical SMILES OpenEye OEToolkits 2.0.4 [H]/N=C(\c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N)/N

IUPAC InChI

InChI=1S/C22H33N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h8-11,15,18-19H,1-7,12-14,23H2,(H3,24,25)(H,26,28)/t18-,19+/m1/s1

IUPAC InChI key

MYWRJUDCBHMGKP-MOPGFXCFSA-N
6OV

wwPDB Information

Atom count

62 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-17

Last modified at

2017-06-02

Status

Released

Obsoleted

Not Assigned