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- ChemComp-XQS: sibrafiban (active form) -

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Basic information

EntryDatabase: PDB chemical components / ID: XQS
NameName: sibrafiban (active form)
Synonyms: ({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid; Ro-44-3888
Commentinhibitor*YM

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Chemical information

Composition
Formula: C18H24N4O5 / Number of atoms: 51 / Formula weight: 376.407 / Formal charge: 0
Others

7l8p

Type: non-polymer / PDB classification: HETAIN / Three letter code: XQS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L8P
History
Create componentJan 4, 2021
Initial releaseJun 15, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01C1(OCC(O)=O)CCN(CC1)C(=O)C(NC(c2ccc(/C(N)=N)cc2)=O)C
CACTVS 3.385C[CH](NC(=O)c1ccc(cc1)C(N)=N)C(=O)N2CCC(CC2)OCC(O)=O
OpenEye OEToolkits 2.0.7CC(C(=O)N1CCC(CC1)OCC(=O)O)NC(=O)c2ccc(cc2)C(=N)N

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)c1ccc(cc1)C(N)=N)C(=O)N2CCC(CC2)OCC(O)=O
OpenEye OEToolkits 2.0.7[H]/N=C(/c1ccc(cc1)C(=O)N[C@@H](C)C(=O)N2CCC(CC2)OCC(=O)O)\N

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InChI

InChI 1.03InChI=1S/C18H24N4O5/c1-11(21-17(25)13-4-2-12(3-5-13)16(19)20)18(26)22-8-6-14(7-9-22)27-10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,21,25)(H,23,24)/t11-/m0/s1

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InChIKey

InChI 1.03BHOGTSLQMNCJHA-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid
OpenEye OEToolkits 2.0.72-[1-[(2~{S})-2-[(4-carbamimidoylphenyl)carbonylamino]propanoyl]piperidin-4-yl]oxyethanoic acid

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PDB entries

Showing all 2 items

PDB-7l8p:
Integrin alphaIIbbeta3 in complex with sibrafiban

PDB-7uko:
Integrin alpha IIB beta3 complex with sibrafiban (Mn)

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