Chemical Components in the PDB

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NP : Summary

Code

NP

One-letter code

X

Molecule name

4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 6-{[(4-hydroxy-3-nitrophenyl)acetyl]amino}hexanoic acid
OpenEye OEToolkits 1.5.0 6-[2-(4-hydroxy-3-nitro-phenyl)ethanoylamino]hexanoic acid

Formula

C14 H18 N2 O6

Formal charge

0

Molecular weight

310.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=[N+]([O-])c1cc(ccc1O)CC(=O)NCCCCCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCCCCNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1CC(=O)NCCCCCC(=O)O)[N+](=O)[O-])O
Canonical SMILES CACTVS 3.341 OC(=O)CCCCCNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1CC(=O)NCCCCCC(=O)O)[N+](=O)[O-])O

IUPAC InChI

InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)

IUPAC InChI key

XAYGJFACOIKJCT-UHFFFAOYSA-N
NP

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned