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- ChemComp-5YB: N-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-phenyla... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5YB
NameName: N-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-phenylalanine
Synonyms: Ro-435054

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C24H27N5O7 / Number of atoms: 63 / Formula weight: 497.5 / Formal charge: 0
Others

5hdb

65K

BAL

ASP

PHE

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5YB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HDB / Subcomponent: 65K, BAL, ASP, PHE
History
Create componentJan 5, 2016
Modify subcomponent listJan 27, 2016
Initial releaseFeb 3, 2016
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(O)=O
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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03XPXOBWWMCFKOKQ-ROUUACIJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(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

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PDB entries

Showing all 1 items

PDB-5hdb:
Integrin alphaIIbbeta3 in complex with Ro-435054

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