Chemical Components in the PDB

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P0H : Summary

Code

P0H

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]glycyl-L-proline

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(benzyloxy)carbonyl]glycyl-L-proline
OpenEye OEToolkits 1.7.0 (2S)-1-[2-(phenylmethoxycarbonylamino)ethanoyl]pyrrolidine-2-carboxylic acid

Formula

C15 H18 N2 O5

Formal charge

0

Molecular weight

306.314 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1C(C(=O)O)CCC1)CNC(=O)OCc2ccccc2
SMILES CACTVS 3.370 OC(=O)[CH]1CCCN1C(=O)CNC(=O)OCc2ccccc2
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)COC(=O)NCC(=O)N2CCCC2C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)COC(=O)NCC(=O)N2CCC[C@H]2C(=O)O

IUPAC InChI

InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/t12-/m0/s1

IUPAC InChI key

ZTUKZKYDJMGJDC-LBPRGKRZSA-N
P0H

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-12

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned



P0H : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 1.381 -0.937 0.266
2 O1 O O1 N N N 0 1.344 -2.047 0.76
3 O2 O O2 N N N 0 2.565 -0.331 0.058
4 C2 C C2 N N N 0 3.757 -1.063 0.449
5 C3 C C3 N Y N 0 4.978 -0.233 0.144
6 C4 C C4 N Y N 0 5.593 -0.337 -1.09
7 C5 C C5 N Y N 0 6.713 0.424 -1.37
8 C6 C C6 N Y N 0 7.217 1.288 -0.416
9 C7 C C7 N Y N 0 6.602 1.393 0.817
10 C8 C C8 N Y N 0 5.479 0.635 1.096
11 N1 N N1 N N N 0 0.236 -0.313 -0.075
12 CA1 C CA1 N N N 0 -1.053 -0.973 0.151
13 C9 C C9 N N N 0 -2.167 -0.07 -0.313
14 O3 O O3 N N N 0 -1.91 1.017 -0.785
15 N N N N N N 0 -3.449 -0.47 -0.203
16 CA C CA S N N 0 -4.628 0.306 -0.613
17 C C C N N N 0 -4.699 1.587 0.179
18 O O O N N N 0 -3.856 1.831 1.01
19 CB C CB N N N 0 -5.871 -0.56 -0.323
20 CG C CG N N N 0 -5.292 -1.999 -0.291
21 CD C CD N N N 0 -3.901 -1.763 0.344
22 OXT O OXT N N N 0 -5.702 2.453 -0.035
23 H2 H H2 N N N 0 3.72 -1.274 1.518
24 H2A H H2A N N N 0 3.807 -2.0 -0.105
25 H4 H H4 N N N 0 5.199 -1.012 -1.834
26 H5 H H5 N N N 0 7.194 0.342 -2.333
27 H6 H H6 N N N 0 8.093 1.882 -0.635
28 H7 H H7 N N N 0 6.996 2.068 1.562
29 H8 H H8 N N N 0 4.996 0.719 2.058
30 HN1 H HN1 N N N 0 0.265 0.572 -0.469
31 HA1 H HA1 N N N 0 -1.086 -1.907 -0.409
32 HA1A H HA1A N N N 0 -1.173 -1.181 1.214
33 HA H HA N N N 0 -4.57 0.532 -1.678
34 HB H HB N N N 0 -6.308 -0.298 0.641
35 HBA H HBA N N N 0 -6.607 -0.458 -1.121
36 HG H HG N N N 0 -5.902 -2.652 0.333
37 HGA H HGA N N N 0 -5.194 -2.404 -1.298
38 HD H HD N N N 0 -3.213 -2.558 0.057
39 HDA H HDA N N N 0 -3.985 -1.707 1.429
40 HOXT H HOXT N N N 0 -5.708 3.258 0.5



P0H : Chemical Bonds

Total Number of Bonds: 41
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 CA N C N sing 1.47 N N
5 CD N C N sing 1.47 N N
6 N C9 N C sing 1.35 N N
7 O1 C1 O C doub 1.22 N N
8 C1 N1 C N sing 1.35 N N
9 C1 O2 C O sing 1.35 N N
10 CA1 N1 C N sing 1.47 N N
11 N1 HN1 N H sing 0.97 N N
12 C2 O2 C O sing 1.45 N N
13 C2 C3 C C sing 1.51 N N
14 C2 H2 C H sing 1.09 N N
15 C2 H2A C H sing 1.09 N N
16 C4 C3 C C doub 1.38 N Y
17 C3 C8 C C sing 1.38 N Y
18 C9 O3 C O doub 1.21 N N
19 C4 C5 C C sing 1.38 N Y
20 C4 H4 C H sing 1.08 N N
21 C5 C6 C C doub 1.38 N Y
22 C5 H5 C H sing 1.08 N N
23 C6 C7 C C sing 1.38 N Y
24 C6 H6 C H sing 1.08 N N
25 C8 C7 C C doub 1.38 N Y
26 C7 H7 C H sing 1.08 N N
27 C8 H8 C H sing 1.08 N N
28 C9 CA1 C C sing 1.51 N N
29 CB CA C C sing 1.54 N N
30 CA HA C H sing 1.09 N N
31 CB CG C C sing 1.55 N N
32 CB HB C H sing 1.09 N N
33 CB HBA C H sing 1.09 N N
34 CG CD C C sing 1.55 N N
35 CD HD C H sing 1.09 N N
36 CD HDA C H sing 1.09 N N
37 CG HG C H sing 1.09 N N
38 CG HGA C H sing 1.09 N N
39 CA1 HA1 C H sing 1.09 N N
40 CA1 HA1A C H sing 1.09 N N
41 OXT HOXT O H sing 0.97 N N



P0H : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
P0H 1e8m Open in New Window Bound ligand 1 1