Chemical Components in the PDB

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FXV : Summary

Code

FXV

One-letter code

X

Molecule name

METHYL-3-(4'-N-OXOPYRIDYLPHENOYL)-3-METHYL-2-(M-AMIDINOBENZYL)-PROPIONATE

Synonyms

FXV673

Systematic names

ProgramVersionName
ACDLabs 10.04 amino{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

Formula

C25 H27 N4 O4

Formal charge

1

Molecular weight

447.506 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)C(Cc1cc(C(=[NH2+])\N)ccc1)C(NC(=O)c3ccc(c2cc[n+]([O-])cc2)cc3)C
SMILES CACTVS 3.341 COC(=O)[CH](Cc1cccc(c1)C(N)=[NH2+])[CH](C)NC(=O)c2ccc(cc2)c3cc[n+]([O-])cc3
SMILES OpenEye OEToolkits 1.5.0 CC(C(Cc1cccc(c1)C(=[NH2+])N)C(=O)OC)NC(=O)c2ccc(cc2)c3cc[n+](cc3)[O-]
Canonical SMILES CACTVS 3.341 COC(=O)[C@H](Cc1cccc(c1)C(N)=[NH2+])[C@@H](C)NC(=O)c2ccc(cc2)c3cc[n+]([O-])cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]([C@@H](Cc1cccc(c1)C(=[NH2+])N)C(=O)OC)NC(=O)c2ccc(cc2)c3cc[n+](cc3)[O-]

IUPAC InChI

InChI=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

IUPAC InChI key

PFGVNLZDWRZPJW-OPAMFIHVSA-O
FXV

wwPDB Information

Atom count

60 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-01-31

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned