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- ChemComp-NB9: Lamifiban -

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Basic information

EntryDatabase: PDB chemical components / ID: NB9
NameName: Lamifiban
Synonyms: ({1-[N-(4-carbamimidoylbenzoyl)-L-tyrosyl]piperidin-4-yl}oxy)acetic acid

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Chemical information

Composition
Formula: C24H28N4O6 / Number of atoms: 62 / Formula weight: 468.502 / Formal charge: 0
Others

7ujk

Type: non-polymer / PDB classification: HETAIN / Three letter code: NB9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UJK
History
Create componentMar 31, 2022
Initial releaseAug 17, 2022
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / 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 12.01O=C(C(Cc1ccc(O)cc1)NC(=O)c1ccc(cc1)C(=N)N)N1CCC(OCC(=O)O)CC1
CACTVS 3.385NC(=N)c1ccc(cc1)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)N3CCC(CC3)OCC(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(C(=O)N2CCC(CC2)OCC(=O)O)NC(=O)c3ccc(cc3)C(=N)N)O

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N3CCC(CC3)OCC(O)=O
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N3CCC(CC3)OCC(=O)O)/N

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InChI

InChI 1.03InChI=1S/C24H28N4O6/c25-22(26)16-3-5-17(6-4-16)23(32)27-20(13-15-1-7-18(29)8-2-15)24(33)28-11-9-19(10-12-28)34-14-21(30)31/h1-8,19-20,29H,9-14H2,(H3,25,26)(H,27,32)(H,30,31)/t20-/m0/s1

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InChIKey

InChI 1.03FPKOGTAFKSLZLD-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01({1-[N-(4-carbamimidoylbenzoyl)-L-tyrosyl]piperidin-4-yl}oxy)acetic acid
OpenEye OEToolkits 2.0.72-[1-[(2~{S})-2-[(4-carbamimidoylphenyl)carbonylamino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyethanoic acid

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PDB entries

Showing all 2 items

PDB-7ujk:
Integrin alpha IIB beta3 complex with lamifiban

PDB-7uk9:
Integrin alpha IIB beta3 complex with lamifiban (Mn)

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