Chemical Components in the PDB

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1CW : Summary

Code

1CW

One-letter code

X

Molecule name

3-amino-2-hydroxybenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-amino-2-hydroxybenzoic acid
OpenEye OEToolkits 1.7.6 3-azanyl-2-oxidanyl-benzoic acid

Formula

C7 H7 N O3

Formal charge

0

Molecular weight

153.135 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cccc(N)c1O
SMILES CACTVS 3.370 Nc1cccc(C(O)=O)c1O
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)N)O)C(=O)O
Canonical SMILES CACTVS 3.370 Nc1cccc(C(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)N)O)C(=O)O

IUPAC InChI

InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11)

IUPAC InChI key

IQGMRVWUTCYCST-UHFFFAOYSA-N
1CW

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-07

Last modified at

2013-12-06

Status

Released

Obsoleted

Not Assigned



1CW : Atoms of Molecule

Total Number of Atoms: 18
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O O O N N N 0 -2.204 -1.317 -0.02
2 C5 C C5 N N N 0 -1.949 -0.129 -0.009
3 O1 O O1 N N N 0 -2.949 0.774 0.006
4 C4 C C4 N Y N 0 -0.547 0.324 -0.005
5 C3 C C3 N Y N 0 -0.25 1.69 0.007
6 C2 C C2 N Y N 0 1.062 2.11 0.011
7 C1 C C1 N Y N 0 2.094 1.186 0.002
8 C6 C C6 N Y N 0 0.495 -0.612 -0.008
9 O2 O O2 N N N 0 0.218 -1.941 -0.021
10 C C C N Y N 0 1.816 -0.172 -0.01
11 N N N N N N 0 2.864 -1.101 -0.013
12 H1 H H1 N N N 0 -3.853 0.429 0.007
13 H2 H H2 N N N 0 -1.049 2.416 0.014
14 H3 H H3 N N N 0 1.288 3.167 0.02
15 H4 H H4 N N N 0 3.119 1.525 0.005
16 H5 H H5 N N N 0 0.142 -2.336 0.859
17 H6 H H6 N N N 0 2.67 -2.051 -0.014
18 H7 H H7 N N N 0 3.784 -0.794 -0.014



1CW : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C6 O C sing 1.36 N N
2 N C N C sing 1.4 N N
3 O C5 O C doub 1.22 N N
4 C6 C C C doub 1.39 N Y
5 C6 C4 C C sing 1.4 N Y
6 C C1 C C sing 1.39 N Y
7 C5 C4 C C sing 1.47 N N
8 C5 O1 C O sing 1.35 N N
9 C4 C3 C C doub 1.4 N Y
10 C1 C2 C C doub 1.39 N Y
11 C3 C2 C C sing 1.38 N Y
12 O1 H1 O H sing 0.97 N N
13 C3 H2 C H sing 1.08 N N
14 C2 H3 C H sing 1.08 N N
15 C1 H4 C H sing 1.08 N N
16 O2 H5 O H sing 0.97 N N
17 N H6 N H sing 0.97 N N
18 N H7 N H sing 0.97 N N



1CW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1CW 4i3p Open in New Window Bound ligand 1 1