Chemical Components in the PDB

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772 : Summary

Code

772

One-letter code

X

Molecule name

2-CYANOQUINOLIN-8-YL DIHYDROGEN PHOSPHATE

Synonyms

RU79072

Systematic names

ProgramVersionName
ACDLabs 10.04 2-cyanoquinolin-8-yl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 (2-cyanoquinolin-8-yl) dihydrogen phosphate

Formula

C10 H7 N2 O4 P

Formal charge

0

Molecular weight

250.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)Oc1cccc2ccc(C#N)nc12
SMILES CACTVS 3.341 O[P](O)(=O)Oc1cccc2ccc(nc12)C#N
SMILES OpenEye OEToolkits 1.5.0 c1cc2ccc(nc2c(c1)OP(=O)(O)O)C#N
Canonical SMILES CACTVS 3.341 O[P](O)(=O)Oc1cccc2ccc(nc12)C#N
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2ccc(nc2c(c1)OP(=O)(O)O)C#N

IUPAC InChI

InChI=1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)

IUPAC InChI key

NQLPTOOPFMPCHQ-UHFFFAOYSA-N
772

wwPDB Information

Atom count

24 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-06-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



772 : 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 C1 C C1 N Y N 0 -3.034 -0.145 0.555
2 C2 C C2 N Y N 0 -2.951 0.203 -0.759
3 C3 C C3 N Y N 0 -1.715 0.135 -1.421
4 C4 C C4 N Y N 0 -0.563 -0.291 -0.712
5 C5 C C5 N Y N 0 -0.689 -0.651 0.647
6 C6 C C6 N Y N 0 -1.91 -0.571 1.256
7 C7 C C7 N Y N 0 -1.593 0.49 -2.779
8 C8 C C8 N Y N 0 -0.364 0.401 -3.361
9 C9 C C9 N Y N 0 0.737 -0.034 -2.606
10 N10 N N10 N Y N 0 0.612 -0.364 -1.334
11 O11 O O11 N N N 0 0.396 -1.068 1.347
12 P12 P P12 N N N 0 0.847 0.16 2.284
13 O13 O O13 N N N 0 1.053 1.366 1.45
14 O14 O O14 N N N 0 2.22 -0.213 3.036
15 C15 C C15 N N N 0 2.023 -0.122 -3.23
16 N16 N N16 N N N 0 3.043 -0.193 -3.724
17 O17 O O17 N N N 0 -0.299 0.452 3.375
18 H1 H H1 N N N 0 -3.987 -0.092 1.06
19 H2 H H2 N N N 0 -3.832 0.531 -1.289
20 H6 H H6 N N N 0 -2.003 -0.843 2.297
21 H7 H H7 N N N 0 -2.452 0.823 -3.344
22 H8 H H8 N N N 0 -0.237 0.665 -4.401
23 H14 H H14 N N N 0 2.455 0.547 3.585
24 H17 H H17 N N N 0 -0.402 -0.356 3.896



772 : 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 C1 C2 C C doub 1.36 N Y
2 C1 C6 C C sing 1.39 N Y
3 C1 H1 C H sing 1.08 N N
4 C2 C3 C C sing 1.4 N Y
5 C2 H2 C H sing 1.08 N N
6 C3 C4 C C sing 1.42 N Y
7 C3 C7 C C doub 1.41 N Y
8 C4 C5 C C sing 1.41 N Y
9 C4 N10 C N doub 1.33 N Y
10 C5 C6 C C doub 1.37 N Y
11 C5 O11 C O sing 1.36 N N
12 C6 H6 C H sing 1.08 N N
13 C7 C8 C C sing 1.36 N Y
14 C7 H7 C H sing 1.08 N N
15 C8 C9 C C doub 1.4 N Y
16 C8 H8 C H sing 1.08 N N
17 C9 N10 C N sing 1.32 N Y
18 C9 C15 C C sing 1.43 N N
19 O11 P12 O P sing 1.61 N N
20 P12 O13 P O doub 1.48 N N
21 P12 O14 P O sing 1.61 N N
22 P12 O17 P O sing 1.61 N N
23 O14 H14 O H sing 0.97 N N
24 C15 N16 C N trip 1.14 N N
25 O17 H17 O H sing 0.97 N N



772 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
772 1o4h Open in New Window Bound ligand 1 1