Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

J7H : Summary

Code

J7H

One-letter code

X

Molecule name

(2~{R})-2-azanyl-2-methyl-heptanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-2-azanyl-2-methyl-heptanoic acid

Formula

C8 H17 N O2

Formal charge

0

Molecular weight

159.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCC[C](C)(N)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCCC(C)(C(=O)O)N
Canonical SMILES CACTVS 3.385 CCCCC[C@@](C)(N)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCC[C@](C)(C(=O)O)N

IUPAC InChI

InChI=1S/C8H17NO2/c1-3-4-5-6-8(2,9)7(10)11/h3-6,9H2,1-2H3,(H,10,11)/t8-/m1/s1

IUPAC InChI key

HENXVCQQPFPENU-MRVPVSSYSA-N
J7H

wwPDB Information

Atom count

28 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

D-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



J7H : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N N N N 0 -1.246 1.414 -0.943
2 CA C CA R N N 0 -1.23 0.37 0.091
3 C C C N N N 0 -2.46 -0.491 -0.046
4 O O O N N N 0 -2.398 -1.673 0.193
5 CB1 C CB1 N N N 0 0.02 -0.496 -0.077
6 CB2 C CB2 N N N 0 -1.217 1.023 1.474
7 CG C CG N N N 0 1.268 0.379 0.062
8 CD C CD N N N 0 2.518 -0.487 -0.106
9 CE C CE N N N 0 3.766 0.387 0.033
10 CZ C CZ N N N 0 5.017 -0.479 -0.135
11 OXT O OXT N N N 0 -3.622 0.056 -0.435
12 H H H1 N N N 0 -0.465 2.043 -0.833
13 H2 H H2 N N N 0 -1.255 1.008 -1.867
14 H4 H H4 N N N 0 0.031 -1.27 0.69
15 H5 H H5 N N N 0 0.01 -0.961 -1.063
16 H6 H H6 N N N 0 -2.107 1.64 1.594
17 H7 H H7 N N N 0 -1.205 0.249 2.241
18 H8 H H8 N N N 0 -0.327 1.646 1.573
19 H9 H H9 N N N 0 1.257 1.153 -0.705
20 H10 H H10 N N N 0 1.278 0.844 1.048
21 H11 H H11 N N N 0 2.53 -1.262 0.661
22 H12 H H12 N N N 0 2.509 -0.952 -1.092
23 H13 H H13 N N N 0 3.755 1.161 -0.734
24 H14 H H14 N N N 0 3.776 0.852 1.019
25 H15 H H15 N N N 0 5.028 -1.253 0.632
26 H16 H H16 N N N 0 5.007 -0.944 -1.12
27 H17 H H17 N N N 0 5.906 0.144 -0.036
28 HXT H H18 N N N 0 -4.383 -0.536 -0.508



J7H : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N CA N C sing 1.47 N N
2 C O C O doub 1.21 N N
3 C CA C C sing 1.51 N N
4 CA CB1 C C sing 1.53 N N
5 CA CB2 C C sing 1.53 N N
6 CB1 CG C C sing 1.53 N N
7 CG CD C C sing 1.53 N N
8 CD CE C C sing 1.53 N N
9 CE CZ C C sing 1.53 N N
10 C OXT C O sing 1.34 N N
11 N H N H sing 1.01 N N
12 N H2 N H sing 1.01 N N
13 CB1 H4 C H sing 1.09 N N
14 CB1 H5 C H sing 1.09 N N
15 CB2 H6 C H sing 1.09 N N
16 CB2 H7 C H sing 1.09 N N
17 CB2 H8 C H sing 1.09 N N
18 CG H9 C H sing 1.09 N N
19 CG H10 C H sing 1.09 N N
20 CD H11 C H sing 1.09 N N
21 CD H12 C H sing 1.09 N N
22 CE H13 C H sing 1.09 N N
23 CE H14 C H sing 1.09 N N
24 CZ H15 C H sing 1.09 N N
25 CZ H16 C H sing 1.09 N N
26 CZ H17 C H sing 1.09 N N
27 OXT HXT O H sing 0.97 N N



J7H : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct