Chemical Components in the PDB

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11Q : Summary

Code

11Q

One-letter code

P

Molecule name

1-(cyclohexylmethyl)-L-proline

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(cyclohexylmethyl)-L-proline
OpenEye OEToolkits 1.7.6 (2S)-1-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid

Formula

C12 H21 N O2

Formal charge

0

Molecular weight

211.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C2N(CC1CCCCC1)CCC2
SMILES CACTVS 3.370 OC(=O)[CH]1CCCN1CC2CCCCC2
SMILES OpenEye OEToolkits 1.7.6 C1CCC(CC1)CN2CCCC2C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)[C@@H]1CCCN1CC2CCCCC2
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CCC(CC1)CN2CCC[C@H]2C(=O)O

IUPAC InChI

InChI=1S/C12H21NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h10-11H,1-9H2,(H,14,15)/t11-/m0/s1

IUPAC InChI key

XRYRJXQJSTWFDB-NSHDSACASA-N
11Q

wwPDB Information

Atom count

36 (15 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMS

Is modified

Yes

Standard parent

PRO

Defined at

2012-09-29

Last modified at

2013-03-29

Status

Released

Obsoleted

Not Assigned



11Q : Atoms of Molecule

Total Number of Atoms: 36
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 -0.839 -0.586 0.051
2 CA C CA S N N 0 -2.179 -0.147 -0.415
3 C C C N N N 0 -2.39 1.317 -0.125
4 CB C CB N N N 0 -3.149 -1.016 0.424
5 O O O N N N 0 -1.49 1.976 0.34
6 CX C CX N N N 0 0.198 -0.246 -0.932
7 C1 C C1 N N N 0 1.579 -0.414 -0.296
8 C6 C C6 N N N 0 1.749 0.607 0.831
9 C5 C C5 N N N 0 3.13 0.439 1.467
10 C4 C C4 N N N 0 4.211 0.664 0.408
11 C3 C C3 N N N 0 4.041 -0.356 -0.719
12 C2 C C2 N N N 0 2.66 -0.188 -1.355
13 CD C CD N N N 0 -0.936 -2.051 0.234
14 CG C CG N N N 0 -2.418 -2.376 0.5
15 H2 H H2 N N Y 0 -2.303 -0.35 -1.479
16 H4 H H4 N N N 0 -3.282 -0.593 1.42
17 H5 H H5 N N N 0 -4.11 -1.119 -0.08
18 H6 H H6 N N N 0 0.112 -0.907 -1.794
19 H7 H H7 N N N 0 0.069 0.788 -1.253
20 H8 H H8 N N N 0 1.672 -1.421 0.109
21 H9 H H9 N N N 0 1.656 1.615 0.426
22 H10 H H10 N N N 0 0.979 0.447 1.586
23 H11 H H11 N N N 0 3.251 1.166 2.27
24 H12 H H12 N N N 0 3.223 -0.568 1.873
25 H13 H H13 N N N 0 4.117 1.672 0.0030
26 H14 H H14 N N N 0 5.195 0.545 0.862
27 H15 H H15 N N N 0 4.811 -0.196 -1.474
28 H16 H H16 N N N 0 4.134 -1.364 -0.313
29 H17 H H17 N N N 0 2.539 -0.916 -2.158
30 H18 H H18 N N N 0 2.566 0.819 -1.761
31 H19 H H19 N N N 0 -0.6 -2.56 -0.669
32 H20 H H20 N N N 0 -0.327 -2.36 1.083
33 H21 H H21 N N N 0 -2.536 -2.815 1.49
34 H22 H H22 N N N 0 -2.799 -3.053 -0.264
35 OXT O OXT N N Y 0 -3.577 1.888 -0.382
36 HXT H HXT N N Y 0 -3.664 2.83 -0.179



11Q : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C O C doub 1.208514 N N
2 C CA C C sing 1.507288 N N
3 C3 C2 C C sing 1.5296669 N N
4 C3 C4 C C sing 1.5295192 N N
5 C2 C1 C C sing 1.5300713 N N
6 C4 C5 C C sing 1.5299238 N N
7 CG CB C C sing 1.5458775 N N
8 CG CD C C sing 1.5403588 N N
9 C1 CX C C sing 1.5296669 N N
10 C1 C6 C C sing 1.5301863 N N
11 CA CB C C sing 1.5491875 N N
12 CA N C N sing 1.4850849 N N
13 C5 C6 C C sing 1.5296669 N N
14 N CD N C sing 1.4795685 N N
15 N CX N C sing 1.4687607 N N
16 CA H2 C H sing 1.0902665 N N
17 CB H4 C H sing 1.0902449 N N
18 CB H5 C H sing 1.0900211 N N
19 CX H6 C H sing 1.089661 N N
20 CX H7 C H sing 1.0903385 N N
21 C1 H8 C H sing 1.0893682 N N
22 C6 H9 C H sing 1.0902926 N N
23 C6 H10 C H sing 1.090195 N N
24 C5 H11 C H sing 1.0899445 N N
25 C5 H12 C H sing 1.0897404 N N
26 C4 H13 C H sing 1.0903784 N N
27 C4 H14 C H sing 1.0901986 N N
28 C3 H15 C H sing 1.090195 N N
29 C3 H16 C H sing 1.0906645 N N
30 C2 H17 C H sing 1.0906117 N N
31 C2 H18 C H sing 1.0898261 N N
32 CD H19 C H sing 1.0896724 N N
33 CD H20 C H sing 1.08957 N N
34 CG H21 C H sing 1.0893782 N N
35 CG H22 C H sing 1.0895807 N N
36 C OXT C O sing 1.3420354 N N
37 OXT HXT O H sing 0.9675443 N N



11Q : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
11Q 4hab Open in New Window Polymer component 3 1