Chemical Components in the PDB

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5YB : Summary

Code

5YB

One-letter code

X

Molecule name

N-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-phenylalanine

Synonyms

Ro-435054

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-phenylalanine
OpenEye OEToolkits 1.7.6 (3S)-3-[3-[(4-carbamimidoylphenyl)carbonylamino]propanoylamino]-4-oxidanylidene-4-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]butanoic acid

Formula

C24 H27 N5 O7

Formal charge

0

Molecular weight

497.5 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1ccc(\C(=N)N)cc1)(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O
SMILES CACTVS 3.385 NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[CH](CC(O)=O)C(=O)N[CH](Cc2ccccc2)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCNC(=O)c2ccc(cc2)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(/c1ccc(cc1)C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)\N

IUPAC InChI

InChI=1S/C24H27N5O7/c25-21(26)15-6-8-16(9-7-15)22(33)27-11-10-19(30)28-17(13-20(31)32)23(34)29-18(24(35)36)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H3,25,26)(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36)/t17-,18-/m0/s1

IUPAC InChI key

XPXOBWWMCFKOKQ-ROUUACIJSA-N
5YB

wwPDB Information

Atom count

63 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-05

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned