Chemical Components in the PDB

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01S : Summary

Code

01S

One-letter code

X

Molecule name

N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide
OpenEye OEToolkits 1.6.1 (2S)-N-[(2S)-1-[(2-amino-2-oxo-ethyl)amino]-1-oxo-propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide

Formula

C12 H22 N4 O5

Formal charge

0

Molecular weight

302.327 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)CNC(=O)C(NC(=O)C(C(=O)NO)CC(C)C)C
SMILES CACTVS 3.352 CC(C)C[CH](C(=O)NO)C(=O)N[CH](C)C(=O)NCC(N)=O
Canonical SMILES CACTVS 3.352 CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](C)C(=O)NCC(N)=O

IUPAC InChI

InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1

IUPAC InChI key

FGSNBBSHVNLDMX-YUMQZZPRSA-N
01S

wwPDB Information

Atom count

43 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-12

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned



01S : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N1 N N N 0 4.014 -1.829 1.015
2 OH O O1 N N N 0 4.533 -3.139 0.878
3 C1 C C1 N N N 0 3.277 -1.289 0.024
4 O1 O O2 N N N 0 3.135 -1.888 -1.021
5 CA C C2 R N N 0 2.629 0.058 0.215
6 CB C C3 N N N 0 3.546 1.148 -0.343
7 CG C C4 N N N 0 2.94 2.522 -0.05
8 CD1 C C5 N N N 0 2.942 2.769 1.46
9 CD2 C C6 N N N 0 3.771 3.604 -0.744
10 C C C7 N N N 0 1.311 0.089 -0.515
11 O O O3 N N N 0 1.273 0.398 -1.687
12 N1 N N2 N N N 0 0.173 -0.228 0.135
13 CA1 C C8 R N N 0 -1.093 -0.305 -0.598
14 C2 C C9 N N N 0 -2.238 -0.059 0.349
15 O2 O O5 N N N 0 -2.019 0.16 1.522
16 CB1 C C10 N N N 0 -1.236 -1.694 -1.222
17 N2 N N3 N N N 0 -3.507 -0.082 -0.106
18 CA2 C C11 N N N 0 -4.62 0.157 0.815
19 C3 C C12 N N N 0 -5.922 0.078 0.06
20 O3 O O7 N N N 0 -5.92 -0.156 -1.13
21 N3 N N4 N N N 0 -7.089 0.266 0.708
22 HN H H1 N N N 0 4.184 -1.322 1.824
23 HOH H H2 N N N 0 5.048 -3.44 1.64
24 HA H H3 N N N 0 2.46 0.233 1.277
25 HB1 H H4 N N N 0 4.526 1.075 0.129
26 HB2 H H5 N N N 0 3.651 1.019 -1.42
27 HG H H6 N N N 0 1.917 2.555 -0.423
28 HD11 H H7 N N N 0 2.523 3.754 1.667
29 HD12 H H8 N N N 0 2.338 2.007 1.953
30 HD13 H H9 N N N 0 3.964 2.722 1.835
31 HD21 H H10 N N N 0 3.77 3.428 -1.82
32 HD22 H H11 N N N 0 3.339 4.583 -0.536
33 HD23 H H12 N N N 0 4.794 3.571 -0.372
34 H H H14 N N N 0 0.192 -0.404 1.089
35 HA1 H H16 N N N 0 -1.103 0.45 -1.385
36 HB11 H H17 N N N 0 -2.178 -1.752 -1.768
37 HB21 H H18 N N N 0 -0.408 -1.872 -1.908
38 HB3 H H19 N N N 0 -1.226 -2.449 -0.436
39 H1 H H21 N N N 0 -3.682 -0.256 -1.044
40 HA2 H H23 N N N 0 -4.61 -0.597 1.601
41 HA3 H H24 N N N 0 -4.518 1.147 1.259
42 HN1 H H26 N N N 0 -7.091 0.453 1.66
43 HN2 H H27 N N N 0 -7.927 0.215 0.222



01S : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N OH N O sing 1.42 N N
2 N C1 N C sing 1.35 N N
3 N HN N H sing 0.97 N N
4 OH HOH O H sing 0.97 N N
5 C1 O1 C O doub 1.21 N N
6 C1 CA C C sing 1.51 N N
7 CA CB C C sing 1.53 N N
8 CA C C C sing 1.51 N N
9 CA HA C H sing 1.09 N N
10 CB CG C C sing 1.53 N N
11 CB HB1 C H sing 1.09 N N
12 CB HB2 C H sing 1.09 N N
13 CG CD1 C C sing 1.53 N N
14 CG CD2 C C sing 1.53 N N
15 CG HG C H sing 1.09 N N
16 CD1 HD11 C H sing 1.09 N N
17 CD1 HD12 C H sing 1.09 N N
18 CD1 HD13 C H sing 1.09 N N
19 CD2 HD21 C H sing 1.09 N N
20 CD2 HD22 C H sing 1.09 N N
21 CD2 HD23 C H sing 1.09 N N
22 C O C O doub 1.21 N N
23 N1 CA1 N C sing 1.46 N N
24 N1 H N H sing 0.97 N N
25 CA1 C2 C C sing 1.51 N N
26 CA1 CB1 C C sing 1.53 N N
27 CA1 HA1 C H sing 1.09 N N
28 C2 O2 C O doub 1.21 N N
29 CB1 HB11 C H sing 1.09 N N
30 CB1 HB21 C H sing 1.09 N N
31 CB1 HB3 C H sing 1.09 N N
32 N2 CA2 N C sing 1.46 N N
33 N2 H1 N H sing 0.97 N N
34 CA2 C3 C C sing 1.51 N N
35 CA2 HA2 C H sing 1.09 N N
36 CA2 HA3 C H sing 1.09 N N
37 C3 O3 C O doub 1.21 N N
38 N3 HN1 N H sing 0.97 N N
39 N3 HN2 N H sing 0.97 N N
40 C N1 C N sing 1.35 N N
41 C2 N2 C N sing 1.35 N N
42 C3 N3 C N sing 1.35 N N



01S : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
01S 1jaq Open in New Window Bound ligand 1 1