Chemical Components in the PDB

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ZVB : Summary

Code

ZVB

One-letter code

X

Molecule name

2-(propan-2-yl)-1H-pyrrolo[3,2-b]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(propan-2-yl)-1H-pyrrolo[3,2-b]pyridine
OpenEye OEToolkits 2.0.7 2-propan-2-yl-1~{H}-pyrrolo[3,2-b]pyridine

Formula

C10 H12 N2

Formal charge

0

Molecular weight

160.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)c1cc2ncccc2[NH]1
SMILES CACTVS 3.385 CC(C)c1[nH]c2cccnc2c1
SMILES OpenEye OEToolkits 2.0.7 CC(C)c1cc2c([nH]1)cccn2
Canonical SMILES CACTVS 3.385 CC(C)c1[nH]c2cccnc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)c1cc2c([nH]1)cccn2

IUPAC InChI

InChI=1S/C10H12N2/c1-7(2)9-6-10-8(12-9)4-3-5-11-10/h3-7,12H,1-2H3

IUPAC InChI key

OKEHFANNANVSEO-UHFFFAOYSA-N
ZVB

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-05

Last modified at

2023-07-21

Status

Released

Obsoleted

Not Assigned



ZVB : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 1.958 -1.393 0.236
2 C4 C C1 N Y N 0 -1.229 0.18 -0.13
3 C5 C C2 N Y N 0 -0.573 -0.974 0.08
4 C6 C C3 N Y N 0 0.857 -0.663 0.079
5 C7 C C4 N Y N 0 3.154 -0.848 0.19
6 C8 C C5 N Y N 0 3.318 0.512 -0.026
7 C10 C C6 N Y N 0 0.948 0.724 -0.144
8 C1 C C7 N N N 0 -3.326 -0.923 -0.861
9 C2 C C8 N N N 0 -2.727 0.322 -0.204
10 C3 C C9 N N N 0 -3.295 0.478 1.208
11 C9 C C10 N Y N 0 2.207 1.317 -0.196
12 N2 N N2 N Y N 0 -0.336 1.205 -0.266
13 H1 H H1 N N N 0 -1.018 -1.948 0.224
14 H2 H H2 N N N 0 4.026 -1.472 0.322
15 H3 H H3 N N N 0 4.309 0.94 -0.061
16 H4 H H4 N N N 0 -3.074 -1.803 -0.269
17 H5 H H5 N N N 0 -4.41 -0.82 -0.914
18 H6 H H6 N N N 0 -2.921 -1.033 -1.867
19 H7 H H7 N N N 0 -2.979 1.202 -0.796
20 H8 H H8 N N N 0 -3.043 -0.402 1.8
21 H9 H H9 N N N 0 -2.868 1.365 1.676
22 H10 H H10 N N N 0 -4.379 0.581 1.154
23 H11 H H11 N N N 0 2.312 2.379 -0.365
24 H12 H H12 N N N 0 -0.571 2.132 -0.426



ZVB : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C8 C9 C C doub 1.38 N Y
2 C8 C7 C C sing 1.39 N Y
3 C9 C10 C C sing 1.39 N Y
4 C7 N1 C N doub 1.32 N Y
5 C10 N2 C N sing 1.38 N Y
6 C10 C6 C C doub 1.41 N Y
7 N2 C4 N C sing 1.37 N Y
8 N1 C6 N C sing 1.33 N Y
9 C6 C5 C C sing 1.46 N Y
10 C4 C5 C C doub 1.34 N Y
11 C4 C2 C C sing 1.51 N N
12 C3 C2 C C sing 1.53 N N
13 C2 C1 C C sing 1.53 N N
14 C5 H1 C H sing 1.08 N N
15 C7 H2 C H sing 1.08 N N
16 C8 H3 C H sing 1.08 N N
17 C1 H4 C H sing 1.09 N N
18 C1 H5 C H sing 1.09 N N
19 C1 H6 C H sing 1.09 N N
20 C2 H7 C H sing 1.09 N N
21 C3 H8 C H sing 1.09 N N
22 C3 H9 C H sing 1.09 N N
23 C3 H10 C H sing 1.09 N N
24 C9 H11 C H sing 1.08 N N
25 N2 H12 N H sing 0.97 N N



ZVB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ZVB 7g9z Open in New Window Bound ligand 1 1