Chemical Components in the PDB

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33U : Summary

Code

33U

One-letter code

X

Molecule name

beta-phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 beta-phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
OpenEye OEToolkits 1.7.0 (2S)-1-[(2R)-2-azanyl-3,3-diphenyl-propanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

Formula

C28 H31 N5 O2

Formal charge

0

Molecular weight

469.578 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccc(C(=[N@H])N)cc1)C4N(C(=O)C(N)C(c2ccccc2)c3ccccc3)CCC4
SMILES CACTVS 3.385 N[CH](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[CH]3C(=O)NCc4ccc(cc4)C(N)=N
SMILES OpenEye OEToolkits 1.7.5 c1ccc(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)NCc4ccc(cc4)C(=N)N)N
Canonical SMILES CACTVS 3.385 N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.7.5 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(c3ccccc3)c4ccccc4)N)\N

IUPAC InChI

InChI=1S/C28H31N5O2/c29-25(24(20-8-3-1-4-9-20)21-10-5-2-6-11-21)28(35)33-17-7-12-23(33)27(34)32-18-19-13-15-22(16-14-19)26(30)31/h1-6,8-11,13-16,23-25H,7,12,17-18,29H2,(H3,30,31)(H,32,34)/t23-,25+/m0/s1

IUPAC InChI key

ODAPDZPYLPTJOD-UKILVPOCSA-N

Has sub-components

 00O , 00S
33U

wwPDB Information

Atom count

66 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-12

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned