Chemical Components in the PDB

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1DZ : Summary

Code

1DZ

One-letter code

X

Molecule name

1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
OpenEye OEToolkits 1.7.6 1-(3-methylphenyl)-5-phenyl-pyrazole-3-carboxylic acid

Formula

C17 H14 N2 O2

Formal charge

0

Molecular weight

278.305 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2nn(c1cccc(c1)C)c(c2)c3ccccc3
SMILES CACTVS 3.370 Cc1cccc(c1)n2nc(cc2c3ccccc3)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1)n2c(cc(n2)C(=O)O)c3ccccc3
Canonical SMILES CACTVS 3.370 Cc1cccc(c1)n2nc(cc2c3ccccc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1)n2c(cc(n2)C(=O)O)c3ccccc3

IUPAC InChI

InChI=1S/C17H14N2O2/c1-12-6-5-9-14(10-12)19-16(11-15(18-19)17(20)21)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)

IUPAC InChI key

XDKDJRWOHMIRGN-UHFFFAOYSA-N
1DZ

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-30

Last modified at

2013-12-06

Status

Released

Obsoleted

Not Assigned



1DZ : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N Y N 0 0.663 0.875 0.051
2 N02 N N02 N Y N 0 0.493 -0.468 -0.136
3 N03 N N03 N Y N 0 1.635 -1.054 -0.17
4 C04 C C04 N Y N 0 2.608 -0.176 -0.014
5 C05 C C05 N Y N 0 2.009 1.095 0.133
6 C06 C C06 N Y N 0 -0.405 1.895 0.14
7 C07 C C07 N Y N 0 -0.744 -1.11 -0.271
8 C08 C C08 N Y N 0 -1.68 1.539 0.581
9 C09 C C09 N Y N 0 -2.67 2.496 0.667
10 C10 C C10 N Y N 0 -2.401 3.807 0.318
11 C11 C C11 N Y N 0 -1.138 4.167 -0.12
12 C12 C C12 N Y N 0 -0.14 3.22 -0.211
13 C13 C C13 N Y N 0 -1.716 -0.579 -1.108
14 C14 C C14 N Y N 0 -2.935 -1.215 -1.24
15 C15 C C15 N Y N 0 -3.188 -2.38 -0.539
16 C16 C C16 N Y N 0 -2.221 -2.912 0.295
17 C17 C C17 N Y N 0 -0.999 -2.284 0.427
18 C18 C C18 N N N 0 -2.501 -4.182 1.057
19 C19 C C19 N N N 0 4.054 -0.468 0.0050
20 O20 O O20 N N N 0 4.854 0.434 0.158
21 O21 O O21 N N N 0 4.488 -1.734 -0.148
22 H051 H H051 N N N 0 2.509 2.041 0.28
23 H081 H H081 N N N 0 -1.891 0.515 0.853
24 H091 H H091 N N N 0 -3.657 2.221 1.008
25 H101 H H101 N N N 0 -3.179 4.553 0.387
26 H111 H H111 N N N 0 -0.934 5.193 -0.391
27 H121 H H121 N N N 0 0.846 3.503 -0.548
28 H131 H H131 N N N 0 -1.52 0.331 -1.656
29 H141 H H141 N N N 0 -3.692 -0.802 -1.89
30 H151 H H151 N N N 0 -4.142 -2.876 -0.644
31 H171 H H171 N N N 0 -0.245 -2.7 1.079
32 H181 H H181 N N N 0 -2.195 -5.04 0.457
33 H183 H H183 N N N 0 -1.941 -4.175 1.992
34 H182 H H182 N N N 0 -3.567 -4.25 1.271
35 H1 H H1 N N N 0 5.444 -1.876 -0.129



1DZ : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C09 C10 C C doub 1.38 N Y
2 C09 C08 C C sing 1.38 N Y
3 C10 C11 C C sing 1.38 N Y
4 C08 C06 C C doub 1.4 N Y
5 C11 C12 C C doub 1.38 N Y
6 C06 C12 C C sing 1.4 N Y
7 C06 C01 C C sing 1.48 N N
8 C05 C01 C C doub 1.37 N Y
9 C05 C04 C C sing 1.41 N Y
10 C01 N02 C N sing 1.37 N Y
11 O20 C19 O C doub 1.22 N N
12 C18 C16 C C sing 1.51 N N
13 C17 C16 C C doub 1.38 N Y
14 C17 C07 C C sing 1.39 N Y
15 C04 C19 C C sing 1.48 N N
16 C04 N03 C N doub 1.32 N Y
17 N02 N03 N N sing 1.28 N Y
18 N02 C07 N C sing 1.4 N N
19 C19 O21 C O sing 1.35 N N
20 C16 C15 C C sing 1.38 N Y
21 C07 C13 C C doub 1.39 N Y
22 C15 C14 C C doub 1.38 N Y
23 C13 C14 C C sing 1.38 N Y
24 C05 H051 C H sing 1.08 N N
25 C08 H081 C H sing 1.08 N N
26 C09 H091 C H sing 1.08 N N
27 C10 H101 C H sing 1.08 N N
28 C11 H111 C H sing 1.08 N N
29 C12 H121 C H sing 1.08 N N
30 C13 H131 C H sing 1.08 N N
31 C14 H141 C H sing 1.08 N N
32 C15 H151 C H sing 1.08 N N
33 C17 H171 C H sing 1.08 N N
34 C18 H181 C H sing 1.09 N N
35 C18 H183 C H sing 1.09 N N
36 C18 H182 C H sing 1.09 N N
37 O21 H1 O H sing 0.97 N N



1DZ : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
1DZ 4luo Open in New Window Bound ligand 2 1
1DZ 4luv Open in New Window Bound ligand 1 1