Chemical Components in the PDB

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X8Z : Summary

Code

X8Z

One-letter code

X

Molecule name

L-CAPTOPRIL

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(2S)-2-methyl-3-sulfanylpropanoyl]-L-proline
OpenEye OEToolkits 1.6.1 (2S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid

Formula

C9 H15 N O3 S

Formal charge

0

Molecular weight

217.285 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1N(C(=O)C(C)CS)CCC1
SMILES CACTVS 3.352 C[CH](CS)C(=O)N1CCC[CH]1C(O)=O
SMILES OpenEye OEToolkits 1.6.1 CC(CS)C(=O)N1CCCC1C(=O)O
Canonical SMILES CACTVS 3.352 C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O

IUPAC InChI

InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1

IUPAC InChI key

FAKRSMQSSFJEIM-RQJHMYQMSA-N
X8Z

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-03-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



X8Z : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 0.26 -1.341 0.925
2 C4 C C4 N N N 0 0.356 -0.23 0.449
3 C2 C C2 S N N 0 1.709 0.31 0.062
4 C1 C C1 N N N 0 2.783 -0.735 0.371
5 S S S N N N 0 4.423 -0.032 0.045
6 C3 C C3 N N N 0 1.722 0.629 -1.434
7 H11C H H11C N N N 0 2.715 -1.027 1.419
8 H12C H H12C N N N 0 2.63 -1.61 -0.261
9 H31C H H31C N N N 0 0.957 1.373 -1.654
10 H32C H H32C N N N 0 2.701 1.019 -1.714
11 H33C H H33C N N N 0 1.518 -0.28 -2.001
12 H H H N N N 0 5.253 -1.044 0.354
13 H2 H H2 N N N 0 1.913 1.219 0.629
14 N N N N N N 0 -0.748 0.52 0.261
15 C8 C C8 S N N 0 -2.124 0.117 0.586
16 C9 C C9 N N N 0 -2.507 -1.095 -0.223
17 O3 O O3 N N N 0 -1.716 -1.58 -0.997
18 O2 O O2 N N Y 0 -3.727 -1.636 -0.084
19 C5 C C5 N N N 0 -0.775 1.884 -0.299
20 C6 C C6 N N N 0 -2.079 2.513 0.252
21 C7 C C7 N N N 0 -3.046 1.301 0.227
22 H8 H H8 N N N 0 -2.202 -0.108 1.65
23 H51C H H51C N N N 0 0.092 2.451 0.04
24 H52C H H52C N N N 0 -0.802 1.846 -1.388
25 H71C H H71C N N N 0 -3.475 1.168 -0.766
26 H72C H H72C N N N 0 -3.829 1.42 0.975
27 HA H HA N N N 0 -3.928 -2.413 -0.624
28 H61C H H61C N N N 0 -1.938 2.877 1.27
29 H62C H H62C N N N 0 -2.434 3.31 -0.401



X8Z : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C4 O C doub 1.21 N N
2 C4 C2 C C sing 1.51 N N
3 C4 N C N sing 1.35 N N
4 C2 C1 C C sing 1.53 N N
5 C2 C3 C C sing 1.53 N N
6 C1 S C S sing 1.81 N N
7 N C8 N C sing 1.47 N N
8 N C5 N C sing 1.47 N N
9 C8 C9 C C sing 1.51 N N
10 C8 C7 C C sing 1.54 N N
11 C9 O3 C O doub 1.21 N N
12 C9 O2 C O sing 1.34 N N
13 C5 C6 C C sing 1.55 N N
14 C6 C7 C C sing 1.55 N N
15 C2 H2 C H sing 1.09 N N
16 C1 H11C C H sing 1.09 N N
17 C1 H12C C H sing 1.09 N N
18 C3 H31C C H sing 1.09 N N
19 C3 H32C C H sing 1.09 N N
20 C3 H33C C H sing 1.09 N N
21 S H S H sing 1.34 N N
22 C8 H8 C H sing 1.09 N N
23 C5 H51C C H sing 1.09 N N
24 C5 H52C C H sing 1.09 N N
25 C7 H71C C H sing 1.09 N N
26 C7 H72C C H sing 1.09 N N
27 O2 HA O H sing 0.97 N N
28 C6 H61C C H sing 1.09 N N
29 C6 H62C C H sing 1.09 N N



X8Z : Used in PDB Entries

Total Number of PDB Entries: 14
Ligand Code PDB Entry ID Type Total Distinct
X8Z 1j37 Open in New Window Bound ligand 2 1
X8Z 2x8z Open in New Window Bound ligand 1 1
X8Z 3lus Open in New Window Bound ligand 1 1
X8Z 4c1d Open in New Window Bound ligand 2 1
X8Z 4c1f Open in New Window Bound ligand 1 1
X8Z 4c1h Open in New Window Bound ligand 1 1
X8Z 4c2p Open in New Window Bound ligand 1 1
X8Z 4dpr Open in New Window Bound ligand 1 1
X8Z 4exs Open in New Window Bound ligand 2 1
X8Z 4pqa Open in New Window Bound ligand 1 1
X8Z 5aya Open in New Window Bound ligand 1 1
X8Z 5zio Open in New Window Bound ligand 1 1
X8Z 6u10 Open in New Window Bound ligand 2 1
X8Z 6v61 Open in New Window Bound ligand 1 1