Chemical Components in the PDB

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C2A : Summary

Code

C2A

One-letter code

X

Molecule name

1-(3-CHLOROPHENYL)METHANAMINE

Synonyms

INHIBITOR OF THROMBIN

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(3-chlorophenyl)methanamine
OpenEye OEToolkits 1.5.0 (3-chlorophenyl)methanamine

Formula

C7 H8 Cl N

Formal charge

0

Molecular weight

141.598 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(ccc1)CN
SMILES CACTVS 3.341 NCc1cccc(Cl)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Cl)CN
Canonical SMILES CACTVS 3.341 NCc1cccc(Cl)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Cl)CN

IUPAC InChI

InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2

IUPAC InChI key

BJFPYGGTDAYECS-UHFFFAOYSA-N
C2A

wwPDB Information

Atom count

17 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



C2A : Atoms of Molecule

Total Number of Atoms: 17
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 3.122 1.135 -0.722
2 C C C N N N 0 2.539 0.709 0.558
3 C1 C C1 N Y N 0 1.255 -0.036 0.301
4 C2 C C2 N Y N 0 1.276 -1.407 0.119
5 C3 C C3 N Y N 0 0.099 -2.091 -0.117
6 C4 C C4 N Y N 0 -1.101 -1.406 -0.17
7 C5 C C5 N Y N 0 -1.123 -0.035 0.013
8 C6 C C6 N Y N 0 0.056 0.649 0.253
9 CL8 CL CL8 N N N 0 -2.629 0.826 -0.053
10 HN1 H 1HN N N N 0 3.975 1.628 -0.502
11 HN2 H 2HN N N N 0 3.39 0.295 -1.212
12 HC1 H 1HC N N N 0 3.241 0.057 1.077
13 HC2 H 2HC N N N 0 2.334 1.585 1.173
14 H2 H H2 N N N 0 2.213 -1.942 0.16
15 H3 H H3 N N N 0 0.116 -3.161 -0.26
16 H4 H H4 N N N 0 -2.021 -1.941 -0.354
17 H6 H H6 N N N 0 0.04 1.72 0.396



C2A : Chemical Bonds

Total Number of Bonds: 17
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N C N C sing 1.47 N N
2 N HN1 N H sing 1.01 N N
3 N HN2 N H sing 1.01 N N
4 C C1 C C sing 1.51 N N
5 C HC1 C H sing 1.09 N N
6 C HC2 C H sing 1.09 N N
7 C1 C2 C C doub 1.38 N Y
8 C1 C6 C C sing 1.38 N Y
9 C2 C3 C C sing 1.38 N Y
10 C2 H2 C H sing 1.08 N N
11 C3 C4 C C doub 1.38 N Y
12 C3 H3 C H sing 1.08 N N
13 C4 C5 C C sing 1.38 N Y
14 C4 H4 C H sing 1.08 N N
15 C5 C6 C C doub 1.38 N Y
16 C5 CL8 C CL sing 1.74 N N
17 C6 H6 C H sing 1.08 N N



C2A : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
C2A 2c8z Open in New Window Bound ligand 1 1