Chemical Components in the PDB

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CLI : Summary

Code

CLI

One-letter code

X

Molecule name

3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid
OpenEye OEToolkits 1.5.0 3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid

Formula

C12 H9 Cl2 N O4

Formal charge

0

Molecular weight

302.11 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc2c(c(Cl)c1)c(c(C(=O)O)n2)CCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c2c1[nH]c(c2CCC(=O)O)C(=O)O)Cl)Cl
Canonical SMILES CACTVS 3.341 OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c2c1[nH]c(c2CCC(=O)O)C(=O)O)Cl)Cl

IUPAC InChI

InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)

IUPAC InChI key

KNBSYZNKEAWABY-UHFFFAOYSA-N
CLI

wwPDB Information

Atom count

28 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-04-12

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



CLI : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O19 O O19 N N N 0 2.167 -1.447 4.367
2 C16 C C16 N N N 0 1.625 -0.435 3.671
3 O18 O O18 N N N 0 1.822 0.706 4.014
4 C12 C C12 N N N 0 0.773 -0.723 2.462
5 C6 C C6 N N N 0 0.284 0.594 1.858
6 C2 C C2 N Y N 0 -0.568 0.306 0.649
7 C1 C C1 N Y N 0 -0.112 0.192 -0.685
8 C5 C C5 N Y N 0 -1.914 0.115 0.644
9 C11 C C11 N N N 0 -2.784 0.155 1.827
10 O14 O O14 N N N 0 -4.11 -0.05 1.695
11 O15 O O15 N N N 0 -2.308 0.373 2.924
12 N7 N N7 N Y N 0 -2.333 -0.123 -0.651
13 C3 C C3 N Y N 0 -1.24 -0.083 -1.483
14 C8 C C8 N Y N 0 -1.082 -0.25 -2.856
15 C13 C C13 N Y N 0 0.171 -0.151 -3.419
16 CL17 CL CL17 N N N 0 0.363 -0.36 -5.132
17 C9 C C9 N Y N 0 1.283 0.115 -2.629
18 C4 C C4 N Y N 0 1.153 0.283 -1.28
19 CL10 CL CL10 N N N 0 2.551 0.616 -0.306
20 H19 H H19 N N N 0 2.714 -1.262 5.142
21 H121 H 1H12 N N N 0 1.362 -1.265 1.722
22 H122 H 2H12 N N N 0 -0.084 -1.327 2.758
23 H61 H 1H6 N N N 0 -0.305 1.136 2.597
24 HC8 H HC8 N N N 0 -1.94 -0.458 -3.478
25 H62 H 2H6 N N N 0 1.141 1.199 1.562
26 H14 H H14 N N N 0 -4.683 -0.024 2.474
27 HN7 H HN7 N N N 0 -3.248 -0.29 -0.927
28 HC9 H HC9 N N N 0 2.259 0.19 -3.086



CLI : 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 O19 C16 O C sing 1.34 N N
2 O19 H19 O H sing 0.97 N N
3 C16 O18 C O doub 1.21 N N
4 C16 C12 C C sing 1.51 N N
5 C12 C6 C C sing 1.53 N N
6 C12 H121 C H sing 1.09 N N
7 C12 H122 C H sing 1.09 N N
8 C6 C2 C C sing 1.51 N N
9 C6 H61 C H sing 1.09 N N
10 C6 H62 C H sing 1.09 N N
11 C2 C1 C C sing 1.41 N Y
12 C2 C5 C C doub 1.36 N Y
13 C1 C3 C C doub 1.41 N Y
14 C1 C4 C C sing 1.4 N Y
15 C5 C11 C C sing 1.47 N N
16 C5 N7 C N sing 1.38 N Y
17 C11 O14 C O sing 1.35 N N
18 C11 O15 C O doub 1.22 N N
19 O14 H14 O H sing 0.97 N N
20 N7 C3 N C sing 1.37 N Y
21 N7 HN7 N H sing 0.97 N N
22 C3 C8 C C sing 1.39 N Y
23 C8 C13 C C doub 1.38 N Y
24 C8 HC8 C H sing 1.08 N N
25 C13 CL17 C CL sing 1.74 N N
26 C13 C9 C C sing 1.39 N Y
27 C9 C4 C C doub 1.37 N Y
28 C9 HC9 C H sing 1.08 N N
29 C4 CL10 C CL sing 1.74 N N



CLI : Used in PDB Entries

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