Chemical Components in the PDB

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JH7 : Summary

Code

JH7

One-letter code

X

Molecule name

1-methyl-5-(phenylamino)-1,2-dihydro-3H-pyrazol-3-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-methyl-5-(phenylamino)-1,2-dihydro-3H-pyrazol-3-one
OpenEye OEToolkits 2.0.6 2-methyl-3-phenylazanyl-1~{H}-pyrazol-5-one

Formula

C10 H11 N3 O

Formal charge

0

Molecular weight

189.214 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(NC=1N(C)NC(C=1)=O)cccc2
SMILES CACTVS 3.385 CN1NC(=O)C=C1Nc2ccccc2
SMILES OpenEye OEToolkits 2.0.6 CN1C(=CC(=O)N1)Nc2ccccc2
Canonical SMILES CACTVS 3.385 CN1NC(=O)C=C1Nc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1C(=CC(=O)N1)Nc2ccccc2

IUPAC InChI

InChI=1S/C10H11N3O/c1-13-9(7-10(14)12-13)11-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,12,14)

IUPAC InChI key

JAPKWXYUAJYHCE-UHFFFAOYSA-N
JH7

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-10

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned



JH7 : Atoms of Molecule

Total Number of Atoms: 25
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 2.647 -1.089 0.616
2 C13 C C2 N Y N 0 2.566 1.032 -1.163
3 C01 C C3 N N N 0 -0.509 1.732 1.309
4 N02 N N1 N N N 0 -1.334 0.731 0.628
5 C03 C C4 N N N 0 -0.97 -0.562 0.351
6 C04 C C5 N N N 0 -2.013 -1.167 -0.289
7 C05 C C6 N N N 0 -3.049 -0.229 -0.413
8 O06 O O1 N N N 0 -4.134 -0.425 -0.934
9 N07 N N2 N N N 0 -2.638 0.923 0.151
10 N08 N N3 N N N 0 0.233 -1.145 0.662
11 C09 C C7 N Y N 0 1.425 -0.586 0.19
12 C11 C C8 N Y N 0 3.822 -0.53 0.152
13 C12 C C9 N Y N 0 3.782 0.529 -0.736
14 H013 H H3 N N N 0 0.142 2.22 0.584
15 C14 C C10 N Y N 0 1.388 0.475 -0.707
16 H101 H H1 N N N 0 2.679 -1.913 1.314
17 H131 H H2 N N N 0 2.539 1.856 -1.86
18 H011 H H4 N N N 0 -1.153 2.476 1.778
19 H012 H H5 N N N 0 0.098 1.244 2.072
20 H041 H H6 N N N 0 -2.035 -2.187 -0.643
21 H071 H H7 N N N 0 -3.151 1.744 0.211
22 H081 H H8 N N N 0 0.257 -1.946 1.209
23 H111 H H9 N N N 0 4.773 -0.92 0.484
24 H121 H H10 N N N 0 4.702 0.964 -1.097
25 H141 H H11 N N N 0 0.439 0.868 -1.04



JH7 : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C12 C11 C C doub 1.38 N Y
2 C12 C13 C C sing 1.38 N Y
3 C11 C10 C C sing 1.38 N Y
4 C13 C14 C C doub 1.38 N Y
5 C10 C09 C C doub 1.39 N Y
6 C14 C09 C C sing 1.39 N Y
7 C09 N08 C N sing 1.4 N N
8 C04 C05 C C sing 1.4 N N
9 C04 C03 C C doub 1.37 N N
10 O06 C05 O C doub 1.22 N N
11 C05 N07 C N sing 1.35 N N
12 N08 C03 N C sing 1.37 N N
13 C03 N02 C N sing 1.37 N N
14 N07 N02 N N sing 1.4 N N
15 N02 C01 N C sing 1.47 N N
16 C10 H101 C H sing 1.08 N N
17 C13 H131 C H sing 1.08 N N
18 C01 H013 C H sing 1.09 N N
19 C01 H011 C H sing 1.09 N N
20 C01 H012 C H sing 1.09 N N
21 C04 H041 C H sing 1.08 N N
22 N07 H071 N H sing 0.97 N N
23 N08 H081 N H sing 0.97 N N
24 C11 H111 C H sing 1.08 N N
25 C12 H121 C H sing 1.08 N N
26 C14 H141 C H sing 1.08 N N



JH7 : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
JH7 5qe5 Open in New Window Bound ligand 2 1
JH7 5qpw Open in New Window Bound ligand 2 1
JH7 7bd6 Open in New Window Bound ligand 1 1