Chemical Components in the PDB

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NPQ : Summary

Code

NPQ

One-letter code

X

Molecule name

N-acetyl naphthylalanine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2S)-2-acetamido-3-naphthalen-2-yl-propanoic acid

Formula

C15 H15 N O3

Formal charge

0

Molecular weight

257.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)N[CH](Cc1ccc2ccccc2c1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(=O)NC(Cc1ccc2ccccc2c1)C(=O)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O

IUPAC InChI

InChI=1S/C15H15NO3/c1-10(17)16-14(15(18)19)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3,(H,16,17)(H,18,19)/t14-/m0/s1

IUPAC InChI key

HGTIILKZSFKZMS-AWEZNQCLSA-N
NPQ

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-12

Last modified at

2016-11-11

Status

Released

Obsoleted

Not Assigned



NPQ : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 3.485 -0.82 -0.295
2 N N N N N N 0 1.788 0.914 -0.297
3 O O O N N N 0 4.205 0.023 -0.776
4 CA C CA S N N 0 2.055 -0.486 0.044
5 CB C CB N N N 0 1.117 -1.393 -0.754
6 CG C CG N Y N 0 -0.307 -1.144 -0.326
7 CAA C CAA N N N 0 1.813 3.33 0.232
8 OAB O OAB N N N 0 2.581 1.611 1.655
9 CAE C CAE N Y N 0 -4.988 0.461 0.246
10 CAF C CAF N Y N 0 -4.444 1.209 -0.797
11 CAH C CAH N Y N 0 -4.25 -0.483 0.89
12 CAI C CAI N Y N 0 -3.162 1.01 -1.208
13 CAJ C CAJ N Y N 0 -2.129 -1.684 1.135
14 CAN C CAN N N N 0 2.088 1.891 0.582
15 CAQ C CAQ N Y N 0 -2.922 -0.717 0.494
16 CAR C CAR N Y N 0 -2.37 0.039 -0.57
17 CD1 C CD1 N Y N 0 -0.847 -1.884 0.723
18 CD2 C CD2 N Y N 0 -1.043 -0.196 -0.967
19 OXT O OXT N N N 0 3.958 -2.056 -0.067
20 HN H HN N N N 0 1.394 1.138 -1.154
21 HA H HA N N N 0 1.889 -0.638 1.11
22 HB H HB N N N 0 1.219 -1.177 -1.818
23 HBA H HBA N N N 0 1.375 -2.436 -0.569
24 HAA H HAA N N N 0 2.685 3.757 -0.262
25 HAAA H HAAA N N N 0 0.953 3.384 -0.437
26 HAAB H HAAB N N N 0 1.6 3.891 1.142
27 HAE H HAE N N N 0 -6.008 0.64 0.552
28 HAF H HAF N N N 0 -5.049 1.958 -1.287
29 HAH H HAH N N N 0 -4.682 -1.049 1.702
30 HAI H HAI N N N 0 -2.754 1.596 -2.018
31 HAJ H HAJ N N N 0 -2.535 -2.266 1.95
32 HD1 H HD1 N N N 0 -0.24 -2.628 1.218
33 HD2 H HD2 N N N 0 -0.61 0.374 -1.776
34 HOXT H HOXT N N N 0 4.88 -2.224 -0.304



NPQ : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CA C C C sing 1.51 N N
2 O C O C doub 1.21 N N
3 C OXT C O sing 1.34 N N
4 CAN N C N sing 1.35 N N
5 N CA N C sing 1.47 N N
6 N HN N H sing 0.97 N N
7 CB CA C C sing 1.53 N N
8 CA HA C H sing 1.09 N N
9 CB CG C C sing 1.51 N N
10 CB HB C H sing 1.09 N N
11 CB HBA C H sing 1.09 N N
12 CD1 CG C C doub 1.39 N Y
13 CG CD2 C C sing 1.36 N Y
14 CAA CAN C C sing 1.51 N N
15 CAA HAA C H sing 1.09 N N
16 CAA HAAA C H sing 1.09 N N
17 CAA HAAB C H sing 1.09 N N
18 OAB CAN O C doub 1.21 N N
19 CAH CAE C C doub 1.36 N Y
20 CAE CAF C C sing 1.39 N Y
21 CAE HAE C H sing 1.08 N N
22 CAF CAI C C doub 1.36 N Y
23 CAF HAF C H sing 1.08 N N
24 CAH CAQ C C sing 1.41 N Y
25 CAH HAH C H sing 1.08 N N
26 CAR CAI C C sing 1.41 N Y
27 CAI HAI C H sing 1.08 N N
28 CAJ CD1 C C sing 1.36 N Y
29 CAJ CAQ C C doub 1.41 N Y
30 CAJ HAJ C H sing 1.08 N N
31 CAQ CAR C C sing 1.42 N Y
32 CAR CD2 C C doub 1.4 N Y
33 CD1 HD1 C H sing 1.08 N N
34 CD2 HD2 C H sing 1.08 N N
35 OXT HOXT O H sing 0.97 N N



NPQ : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
NPQ 5fjo Open in New Window Bound ligand 2 1
NPQ 5fjp Open in New Window Bound ligand 4 1
NPQ 5fjr Open in New Window Bound ligand 4 1