Chemical Components in the PDB

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WB1 : Summary

Code

WB1

One-letter code

X

Molecule name

6-methyl-1H-indole-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methyl-1H-indole-3-carboxylic acid
OpenEye OEToolkits 2.0.7 6-methyl-1~{H}-indole-3-carboxylic acid

Formula

C10 H9 N O2

Formal charge

0

Molecular weight

175.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(C)ccc2c(C(O)=O)cnc12
SMILES CACTVS 3.385 Cc1ccc2c([nH]cc2C(O)=O)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)[nH]cc2C(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccc2c([nH]cc2C(O)=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)[nH]cc2C(=O)O

IUPAC InChI

InChI=1S/C10H9NO2/c1-6-2-3-7-8(10(12)13)5-11-9(7)4-6/h2-5,11H,1H3,(H,12,13)

IUPAC InChI key

PHHZCIOPSFQASN-UHFFFAOYSA-N
WB1

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-05

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned



WB1 : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 2.179 0.946 -0.001
2 C01 C C2 N N N 0 4.284 -0.393 -0.001
3 C02 C C3 N Y N 0 2.781 -0.294 -0.001
4 C03 C C4 N Y N 0 2.016 -1.451 0.0
5 C04 C C5 N Y N 0 0.64 -1.375 0.001
6 C05 C C6 N Y N 0 0.019 -0.129 0.0
7 C06 C C7 N Y N 0 -1.388 0.314 0.0
8 C07 C C8 N Y N 0 -1.363 1.679 -0.001
9 C09 C C9 N Y N 0 0.791 1.043 0.005
10 C11 C C10 N N N 0 -2.579 -0.542 0.0
11 N08 N N1 N Y N 0 -0.08 2.113 -0.001
12 O12 O O1 N N N 0 -3.808 0.012 -0.001
13 O13 O O2 N N N 0 -2.458 -1.752 0.0
14 H101 H H1 N N N 0 2.783 1.84 -0.002
15 H011 H H2 N N N 0 4.647 -0.417 1.027
16 H013 H H3 N N N 0 4.588 -1.306 -0.515
17 H012 H H4 N N N 0 4.706 0.47 -0.515
18 H031 H H5 N N N 0 2.501 -2.416 0.0
19 H041 H H6 N N N 0 0.046 -2.277 0.001
20 H071 H H7 N N N 0 -2.234 2.316 -0.001
21 H081 H H8 N N N 0 0.188 3.045 -0.002
22 H1 H H9 N N N 0 -4.563 -0.592 -0.001



WB1 : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N08 C07 N C sing 1.35 N Y
2 N08 C09 N C sing 1.38 N Y
3 C07 C06 C C doub 1.37 N Y
4 C09 C10 C C doub 1.39 N Y
5 C09 C05 C C sing 1.4 N Y
6 O13 C11 O C doub 1.22 N N
7 C06 C11 C C sing 1.47 N N
8 C06 C05 C C sing 1.48 N Y
9 C10 C02 C C sing 1.38 N Y
10 C11 O12 C O sing 1.35 N N
11 C05 C04 C C doub 1.39 N Y
12 C02 C01 C C sing 1.51 N N
13 C02 C03 C C doub 1.39 N Y
14 C04 C03 C C sing 1.38 N Y
15 C10 H101 C H sing 1.08 N N
16 C01 H011 C H sing 1.09 N N
17 C01 H013 C H sing 1.09 N N
18 C01 H012 C H sing 1.09 N N
19 C03 H031 C H sing 1.08 N N
20 C04 H041 C H sing 1.08 N N
21 C07 H071 C H sing 1.08 N N
22 N08 H081 N H sing 0.97 N N
23 O12 H1 O H sing 0.97 N N



WB1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
WB1 5rvv Open in New Window Bound ligand 1 1