Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

T9S : Summary

Code

T9S

One-letter code

X

Molecule name

ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate
OpenEye OEToolkits 2.0.7 ethyl 1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate

Formula

C10 H12 N2 O2

Formal charge

0

Molecular weight

192.214 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c21CN(Cc1cncc2)C(=O)OCC
SMILES CACTVS 3.385 CCOC(=O)N1Cc2ccncc2C1
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)N1Cc2ccncc2C1
Canonical SMILES CACTVS 3.385 CCOC(=O)N1Cc2ccncc2C1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)N1Cc2ccncc2C1

IUPAC InChI

InChI=1S/C10H12N2O2/c1-2-14-10(13)12-6-8-3-4-11-5-9(8)7-12/h3-5H,2,6-7H2,1H3

IUPAC InChI key

NXDYQBHSITTWJS-UHFFFAOYSA-N
T9S

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-18

Last modified at

2020-06-05

Status

Released

Obsoleted

Not Assigned



T9S : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 1.885 0.666 0.005
2 C5 C C2 N Y N 0 3.197 1.112 0.002
3 C6 C C3 N Y N 0 4.221 0.183 -0.002
4 N1 N N1 N Y N 0 3.958 -1.109 -0.003
5 C7 C C4 N Y N 0 2.721 -1.567 0.0
6 C8 C C5 N Y N 0 1.648 -0.697 -0.002
7 C9 C C6 N N N 0 0.16 -0.929 0.0
8 O1 O O1 N N N 0 -2.241 1.758 -0.007
9 C2 C C7 N N N 0 -1.824 0.616 -0.004
10 O O O2 N N N 0 -2.689 -0.415 0.0
11 C1 C C8 N N N 0 -4.104 -0.09 0.0
12 C C C9 N N N 0 -4.925 -1.381 0.005
13 N N N2 N N N 0 -0.497 0.383 -0.004
14 C3 C C10 N N N 0 0.568 1.393 0.01
15 H1 H H1 N N N 0 3.416 2.17 0.003
16 H2 H H2 N N N 0 5.247 0.519 -0.004
17 H3 H H3 N N N 0 2.546 -2.633 -0.001
18 H4 H H4 N N N 0 -0.128 -1.489 -0.89
19 H5 H H5 N N N 0 -0.127 -1.482 0.894
20 H6 H H6 N N N 0 -4.342 0.495 0.888
21 H7 H H7 N N N 0 -4.344 0.49 -0.891
22 H8 H H8 N N N 0 -4.687 -1.966 -0.883
23 H9 H H9 N N N 0 -4.685 -1.961 0.896
24 H10 H H10 N N N 0 -5.987 -1.136 0.005
25 H12 H H12 N N N 0 0.486 2.015 -0.881
26 H11 H H11 N N N 0 0.49 2.013 0.903



T9S : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C6 N C doub 1.32 N Y
2 N1 C7 N C sing 1.32 N Y
3 C6 C5 C C sing 1.38 N Y
4 C7 C8 C C doub 1.38 N Y
5 C5 C4 C C doub 1.39 N Y
6 C8 C4 C C sing 1.38 N Y
7 C8 C9 C C sing 1.51 N N
8 C4 C3 C C sing 1.5 N N
9 C9 N C N sing 1.47 N N
10 C3 N C N sing 1.47 N N
11 N C2 N C sing 1.35 N N
12 C2 O1 C O doub 1.22 N N
13 C2 O C O sing 1.35 N N
14 O C1 O C sing 1.45 N N
15 C1 C C C sing 1.53 N N
16 C5 H1 C H sing 1.08 N N
17 C6 H2 C H sing 1.08 N N
18 C7 H3 C H sing 1.08 N N
19 C9 H4 C H sing 1.09 N N
20 C9 H5 C H sing 1.09 N N
21 C1 H6 C H sing 1.09 N N
22 C1 H7 C H sing 1.09 N N
23 C H8 C H sing 1.09 N N
24 C H9 C H sing 1.09 N N
25 C H10 C H sing 1.09 N N
26 C3 H11 C H sing 1.09 N N
27 C3 H12 C H sing 1.09 N N



T9S : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
T9S 5qy4 Open in New Window Bound ligand 2 1
T9S 8ogs Open in New Window Bound ligand 2 1