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- ChemComp-MWI: Lotrafiban -

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Basic information

EntryDatabase: PDB chemical components / ID: MWI
NameName: Lotrafiban
Synonyms: [(2S)-7-([4,4'-bipiperidine]-1-carbonyl)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid

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Chemical information

Composition
Formula: C23H32N4O4 / Number of atoms: 63 / Formula weight: 428.525 / Formal charge: 0
Others

7udg

Type: non-polymer / PDB classification: HETAIN / Three letter code: MWI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UDG
History
Create componentMar 21, 2022
Initial releaseAug 17, 2022
External linksUniChem / ChemSpider / 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(c1ccc2NC(CC(=O)O)C(=O)N(C)Cc2c1)N1CCC(CC1)C1CCNCC1
CACTVS 3.385CN1Cc2cc(ccc2N[CH](CC(O)=O)C1=O)C(=O)N3CCC(CC3)C4CCNCC4
OpenEye OEToolkits 2.0.7CN1Cc2cc(ccc2NC(C1=O)CC(=O)O)C(=O)N3CCC(CC3)C4CCNCC4

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SMILES CANONICAL

CACTVS 3.385CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)N3CCC(CC3)C4CCNCC4
OpenEye OEToolkits 2.0.7CN1Cc2cc(ccc2N[C@H](C1=O)CC(=O)O)C(=O)N3CCC(CC3)C4CCNCC4

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InChI

InChI 1.03InChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29)/t20-/m0/s1

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InChIKey

InChI 1.03PYZOVVQJTLOHDG-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2S)-7-([4,4'-bipiperidine]-1-carbonyl)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
OpenEye OEToolkits 2.0.72-[(2~{S})-4-methyl-3-oxidanylidene-7-(4-piperidin-4-ylpiperidin-1-yl)carbonyl-2,5-dihydro-1~{H}-1,4-benzodiazepin-2-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-7udg:
Integrin alpha IIB beta3 complex with lotrafiban

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