Chemical Components in the PDB

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B7H : Summary

Code

B7H

One-letter code

X

Molecule name

5-(7-fluoranyl-3,3-dimethyl-2-oxidanylidene-1H-indol-5-yl)-4-methyl-1H-pyrazole-3-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 5-(7-fluoranyl-3,3-dimethyl-2-oxidanylidene-1H-indol-5-yl)-4-methyl-1H-pyrazole-3-carbonitrile

Formula

C15 H13 F N4 O

Formal charge

0

Molecular weight

284.288 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1c([nH]nc1C#N)c2cc(F)c3NC(=O)C(C)(C)c3c2
SMILES OpenEye OEToolkits 1.7.6 Cc1c(n[nH]c1c2cc3c(c(c2)F)NC(=O)C3(C)C)C#N
Canonical SMILES CACTVS 3.385 Cc1c([nH]nc1C#N)c2cc(F)c3NC(=O)C(C)(C)c3c2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(n[nH]c1c2cc3c(c(c2)F)NC(=O)C3(C)C)C#N

IUPAC InChI

InChI=1S/C15H13FN4O/c1-7-11(6-17)19-20-12(7)8-4-9-13(10(16)5-8)18-14(21)15(9,2)3/h4-5H,1-3H3,(H,18,21)(H,19,20)

IUPAC InChI key

OQCSCPAZLQNXQT-UHFFFAOYSA-N
B7H

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-08

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned



B7H : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C20 C C20 N N N 0 -5.511 -0.203 0.373
2 C8 C C8 N Y N 0 0.465 -0.859 -0.045
3 C12 C C12 N Y N 0 -0.224 1.422 -0.421
4 C3 C C3 N Y N 0 -4.178 -0.497 -0.061
5 C7 C C7 N Y N 0 -0.55 0.074 -0.267
6 C9 C C9 N Y N 0 1.774 -0.444 0.021
7 C2 C C2 N Y N 0 -3.023 0.238 0.267
8 C10 C C10 N Y N 0 2.107 0.897 -0.131
9 C11 C C11 N Y N 0 1.092 1.829 -0.353
10 C6 C C6 N Y N 0 -1.961 -0.364 -0.34
11 C15 C C15 N N N 0 4.127 -0.097 0.195
12 C17 C C17 N N N 0 3.074 -1.183 0.244
13 C1 C C1 N N N 0 -2.97 1.47 1.133
14 C18 C C18 N N N 0 3.307 -2.207 -0.869
15 C19 C C19 N N N 0 3.073 -1.868 1.612
16 N21 N N21 N N N 0 -6.568 0.03 0.717
17 N5 N N5 N Y N 0 -2.435 -1.444 -1.027
18 N4 N N4 N Y N 0 -3.821 -1.507 -0.831
19 N14 N N14 N N N 0 3.489 1.065 -0.024
20 O16 O O16 N N N 0 5.324 -0.248 0.329
21 F13 F F13 N N N 0 1.399 3.136 -0.503
22 H8 H H8 N N N 0 0.222 -1.904 0.079
23 H12 H H12 N N N 0 -1.004 2.148 -0.593
24 H11C H H11C N N N 0 -2.817 1.178 2.172
25 H12C H H12C N N N 0 -2.146 2.106 0.809
26 H13C H H13C N N N 0 -3.908 2.017 1.044
27 H14 H H14 N N N 0 3.937 1.922 -0.098
28 H5 H H5 N N N 0 -1.905 -2.061 -1.556
29 H181 H H181 N N N 0 3.351 -1.694 -1.83
30 H182 H H182 N N N 0 4.247 -2.728 -0.692
31 H183 H H183 N N N 0 2.488 -2.926 -0.878
32 H191 H H191 N N N 0 2.249 -2.579 1.662
33 H192 H H192 N N N 0 4.017 -2.394 1.756
34 H193 H H193 N N N 0 2.954 -1.117 2.394



B7H : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C20 C3 C C sing 1.43 N N
2 C20 N21 C N trip 1.14 N N
3 C8 C7 C C sing 1.4 N Y
4 C8 C9 C C doub 1.37 N Y
5 C12 C7 C C doub 1.4 N Y
6 C12 C11 C C sing 1.38 N Y
7 C3 C2 C C sing 1.41 N Y
8 C3 N4 C N doub 1.32 N Y
9 C7 C6 C C sing 1.48 N N
10 C9 C10 C C sing 1.39 N Y
11 C9 C17 C C sing 1.51 N N
12 C2 C6 C C doub 1.36 N Y
13 C2 C1 C C sing 1.51 N N
14 C10 C11 C C doub 1.4 N Y
15 C10 N14 C N sing 1.4 N N
16 C11 F13 C F sing 1.35 N N
17 C6 N5 C N sing 1.36 N Y
18 C15 C17 C C sing 1.51 N N
19 C15 N14 C N sing 1.34 N N
20 C15 O16 C O doub 1.21 N N
21 C17 C18 C C sing 1.53 N N
22 C17 C19 C C sing 1.53 N N
23 N5 N4 N N sing 1.4 N Y
24 C8 H8 C H sing 1.08 N N
25 C12 H12 C H sing 1.08 N N
26 C1 H11C C H sing 1.09 N N
27 C1 H12C C H sing 1.09 N N
28 C1 H13C C H sing 1.09 N N
29 N14 H14 N H sing 0.97 N N
30 N5 H5 N H sing 0.97 N N
31 C18 H181 C H sing 1.09 N N
32 C18 H182 C H sing 1.09 N N
33 C18 H183 C H sing 1.09 N N
34 C19 H191 C H sing 1.09 N N
35 C19 H192 C H sing 1.09 N N
36 C19 H193 C H sing 1.09 N N



B7H : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
B7H 5aly Open in New Window Bound ligand 1 1