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- ChemComp-FXV: METHYL-3-(4'-N-OXOPYRIDYLPHENOYL)-3-METHYL-2-(M-AMIDINOBENZYL)-PR... -

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Basic information

EntryDatabase: PDB chemical components / ID: FXV
NameName: methyl-3-(4'-N-oxopyridylphenoyl)-3-methyl-2-(M-amidinobenzyl)-propionate
Synonyms: FXV673
Commentanticoagulant, inhibitor*YM

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Chemical information

Composition
Formula: C25H27N4O4 / Number of atoms: 60 / Formula weight: 447.506 / Formal charge: 1
Others

1ksn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FXV / Model coordinates PDB-ID: 1KSN
History
Create componentJan 31, 2002
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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 10.04O=C(OC)C(Cc1cc(C(=[NH2+])\N)ccc1)C(NC(=O)c3ccc(c2cc[n+]([O-])cc2)cc3)C
CACTVS 3.341COC(=O)[CH](Cc1cccc(c1)C(N)=[NH2+])[CH](C)NC(=O)c2ccc(cc2)c3cc[n+]([O-])cc3
OpenEye OEToolkits 1.5.0CC(C(Cc1cccc(c1)C(=[NH2+])N)C(=O)OC)NC(=O)c2ccc(cc2)c3cc[n+](cc3)[O-]

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SMILES CANONICAL

CACTVS 3.341COC(=O)[C@H](Cc1cccc(c1)C(N)=[NH2+])[C@@H](C)NC(=O)c2ccc(cc2)c3cc[n+]([O-])cc3
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](Cc1cccc(c1)C(=[NH2+])N)C(=O)OC)NC(=O)c2ccc(cc2)c3cc[n+](cc3)[O-]

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InChI

InChI 1.03InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/p+1/t16-,22-/m1/s1

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InChIKey

InChI 1.03PFGVNLZDWRZPJW-OPAMFIHVSA-O

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SYSTEMATIC NAME

ACDLabs 10.04amino{3-[(2R,3R)-2-(methoxycarbonyl)-3-({[4-(1-oxidopyridin-4-yl)phenyl]carbonyl}amino)butyl]phenyl}methaniminium
OpenEye OEToolkits 1.5.0[amino-[3-[(2R,3R)-2-methoxycarbonyl-3-[[4-(1-oxidopyridin-1-ium-4-yl)phenyl]carbonylamino]butyl]phenyl]methylidene]azanium

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PDB entries

Showing all 1 items

PDB-1ksn:
Crystal Structure of Human Coagulation Factor XA Complexed with FXV673

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