Chemical Components in the PDB

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7ZM : Summary

Code

7ZM

One-letter code

X

Molecule name

N-(6-aminopyridin-3-yl)-5-hydroxy-1-phenylpyrazole-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(6-azanylpyridin-3-yl)-5-oxidanyl-1-phenyl-pyrazole-4-carboxamide

Formula

C15 H13 N5 O2

Formal charge

0

Molecular weight

295.296 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccc(NC(=O)c2cnn(c2O)c3ccccc3)cn1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)n2c(c(cn2)C(=O)Nc3ccc(nc3)N)O
Canonical SMILES CACTVS 3.385 Nc1ccc(NC(=O)c2cnn(c2O)c3ccccc3)cn1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)n2c(c(cn2)C(=O)Nc3ccc(nc3)N)O

IUPAC InChI

InChI=1S/C15H13N5O2/c16-13-7-6-10(8-17-13)19-14(21)12-9-18-20(15(12)22)11-4-2-1-3-5-11/h1-9,22H,(H2,16,17)(H,19,21)

IUPAC InChI key

XRMPIZHDSBHDCD-UHFFFAOYSA-N
7ZM

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-13

Last modified at

2017-06-16

Status

Released

Obsoleted

Not Assigned



7ZM : 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 N3 N N1 N Y N 0 2.604 0.529 0.011
2 C5 C C1 N N N 0 -0.991 0.022 0.087
3 C6 C C2 N Y N 0 0.834 1.839 0.04
4 C10 C C3 N Y N 0 -5.931 -0.335 -0.091
5 C13 C C4 N Y N 0 -3.329 0.467 0.021
6 C17 C C5 N Y N 0 -3.647 -0.669 -0.721
7 C20 C C6 N Y N 0 6.206 0.492 -0.739
8 C21 C C7 N Y N 0 5.683 -1.374 0.671
9 C22 C C8 N Y N 0 6.607 -0.634 -0.044
10 C1 C C9 N Y N 0 0.401 0.492 0.056
11 C2 C C10 N Y N 0 1.541 -0.302 0.038
12 C9 C C11 N Y N 0 3.95 0.137 -0.009
13 N4 N N2 N Y N 0 2.137 1.847 0.014
14 N7 N N3 N N N 0 -2.003 0.912 0.103
15 N8 N N4 N Y N 0 -5.593 0.744 0.596
16 O11 O O1 N N N 0 -1.23 -1.171 0.1
17 O12 O O2 N N N 0 1.578 -1.655 0.044
18 C14 C C12 N Y N 0 -4.342 1.157 0.669
19 N15 N N5 N N N 0 -7.264 -0.732 -0.139
20 C16 C C13 N Y N 0 -4.969 -1.075 -0.771
21 C18 C C14 N Y N 0 4.881 0.881 -0.721
22 C19 C C15 N Y N 0 4.357 -0.991 0.693
23 H1 H H1 N N N 0 0.195 2.71 0.048
24 H2 H H2 N N N 0 -2.879 -1.225 -1.237
25 H7 H H7 N N N 0 -1.813 1.861 0.17
26 H3 H H3 N N N 0 6.93 1.07 -1.293
27 H4 H H4 N N N 0 6.0 -2.251 1.216
28 H5 H H5 N N N 0 7.644 -0.937 -0.06
29 H8 H H8 N N N 0 -4.105 2.043 1.24
30 H9 H H9 N N N 0 -7.94 -0.218 0.33
31 H10 H H10 N N N 0 -7.517 -1.523 -0.641
32 H11 H H11 N N N 0 -5.251 -1.95 -1.336
33 H12 H H12 N N N 0 4.569 1.763 -1.261
34 H13 H H13 N N N 0 3.636 -1.567 1.254
35 H6 H H6 N N N 0 1.607 -2.044 0.929



7ZM : 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 C22 C21 C C doub 1.38 N Y
2 C22 C20 C C sing 1.38 N Y
3 C21 C19 C C sing 1.38 N Y
4 C20 C18 C C doub 1.38 N Y
5 C19 C9 C C doub 1.39 N Y
6 C18 C9 C C sing 1.39 N Y
7 C9 N3 C N sing 1.4 N N
8 N3 C2 N C sing 1.35 N Y
9 N3 N4 N N sing 1.4 N Y
10 O12 C2 O C sing 1.35 N N
11 C2 C1 C C doub 1.39 N Y
12 N4 C6 N C doub 1.3 N Y
13 C1 C6 C C sing 1.41 N Y
14 C1 C5 C C sing 1.47 N N
15 N7 C5 N C sing 1.35 N N
16 N7 C13 N C sing 1.4 N N
17 C5 O11 C O doub 1.22 N N
18 C17 C13 C C doub 1.39 N Y
19 C17 C16 C C sing 1.38 N Y
20 C13 C14 C C sing 1.39 N Y
21 C16 C10 C C doub 1.39 N Y
22 C14 N8 C N doub 1.32 N Y
23 C10 N8 C N sing 1.32 N Y
24 C10 N15 C N sing 1.39 N N
25 C6 H1 C H sing 1.08 N N
26 C17 H2 C H sing 1.08 N N
27 C20 H3 C H sing 1.08 N N
28 C21 H4 C H sing 1.08 N N
29 C22 H5 C H sing 1.08 N N
30 N7 H7 N H sing 0.97 N N
31 C14 H8 C H sing 1.08 N N
32 N15 H9 N H sing 0.97 N N
33 N15 H10 N H sing 0.97 N N
34 C16 H11 C H sing 1.08 N N
35 C18 H12 C H sing 1.08 N N
36 C19 H13 C H sing 1.08 N N
37 O12 H6 O H sing 0.97 N N



7ZM : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7ZM 5pav Open in New Window Bound ligand 1 1