Chemical Components in the PDB

pdbe.org/chem
spacer

03K : Summary

Code

03K

One-letter code

X

Molecule name

N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide
OpenEye OEToolkits 1.7.0 N4-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide

Formula

C14 H14 N4 O2

Formal charge

0

Molecular weight

270.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nnc(c1)C2CC2)c3ccc(C(=O)N)cc3
SMILES CACTVS 3.370 NC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C(=O)N)C(=O)Nc2cc([nH]n2)C3CC3
Canonical SMILES CACTVS 3.370 NC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C(=O)N)C(=O)Nc2cc([nH]n2)C3CC3

IUPAC InChI

InChI=1S/C14H14N4O2/c15-13(19)9-3-5-10(6-4-9)14(20)16-12-7-11(17-18-12)8-1-2-8/h3-8H,1-2H2,(H2,15,19)(H2,16,17,18,20)

IUPAC InChI key

HGEJNHUGVPFHIF-UHFFFAOYSA-N
03K

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-05

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned



03K : 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 CAD C CAD N Y N 0 3.628 1.323 0.0040
2 CAE C CAE N Y N 0 3.512 -1.092 0.0090
3 CAF C CAF N Y N 0 2.251 1.389 0.0030
4 CAG C CAG N Y N 0 2.135 -1.026 0.0020
5 CAH C CAH N Y N 0 -2.88 0.394 -0.0030
6 CAI C CAI N N N 0 -6.606 0.55 0.772
7 CAJ C CAJ N N N 0 -6.62 0.529 -0.758
8 CAN C CAN N N N 0 5.745 0.011 -0.0030
9 CAO C CAO N N N 0 0.018 0.286 0.0030
10 CAP C CAP N Y N 0 4.267 0.082 0.0030
11 CAQ C CAQ N Y N 0 1.496 0.215 0.0030
12 CAR C CAR N Y N 0 -2.11 -0.78 -0.0030
13 CAS C CAS N Y N 0 -4.184 0.036 -0.0090
14 CAT C CAT N N N 0 -5.362 0.975 -0.011
15 HAD H HAD N N N 0 4.212 2.231 -0.0010
16 HAE H HAE N N N 0 4.006 -2.052 0.0090
17 HAF H HAF N N N 0 1.757 2.349 0.0040
18 HAG H HAG N N N 0 1.551 -1.934 -0.0030
19 HAH H HAH N N N 0 -2.498 1.404 0.0010
20 HAI H HAI N N N 0 -7.179 1.333 1.269
21 HAIA H HAIA N N N 0 -6.572 -0.409 1.288
22 HAJ H HAJ N N N 0 -6.596 -0.445 -1.248
23 HAJA H HAJA N N N 0 -7.203 1.297 -1.267
24 HAT H HAT N N N 0 -5.117 2.037 -0.028
25 HN1L H HN1L N N N 0 -0.267 -1.71 0.0020
26 HN2A H HN2A N N N 0 7.331 -1.233 -0.0070
27 HN2B H HN2B N N N 0 5.838 -2.003 0.0010
28 HN3K H HN3K N N N 0 -5.052 -1.847 -0.0020
29 N1L N N1L N N N 0 -0.711 -0.848 0.0020
30 N2A N N2A N N N 0 6.362 -1.187 -0.0030
31 N3K N N3K N Y N 0 -4.243 -1.312 -0.0030
32 N4M N N4M N Y N 0 -2.931 -1.804 -0.0030
33 OAB O OAB N N N 0 6.403 1.033 -0.0080
34 OAC O OAC N N N 0 -0.539 1.367 0.0040



03K : 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 CAO N1L C N sing 1.348109 N N
2 CAR N1L C N sing 1.4006605 N N
3 N1L HN1L N H sing 0.9696288 N N
4 N2A CAN N C sing 1.3475507 N N
5 N2A HN2A N H sing 0.9700995 N N
6 N2A HN2B N H sing 0.969767 N N
7 CAS N3K C N sing 1.3493038 N Y
8 N3K N4M N N sing 1.4012166 N Y
9 CAR N4M C N doub 1.3124851 N Y
10 CAN OAB C O doub 1.2155135 N N
11 OAC CAO O C doub 1.2160637 N N
12 CAF CAD C C doub 1.3785812 N Y
13 CAD CAP C C sing 1.3958521 N Y
14 CAD HAD C H sing 1.0796041 N N
15 CAP CAE C C doub 1.3958285 N Y
16 CAG CAE C C sing 1.3785986 N Y
17 CAE HAE C H sing 1.0796462 N N
18 CAF CAQ C C sing 1.3958155 N Y
19 CAF HAF C H sing 1.0796467 N N
20 CAQ CAG C C doub 1.3958521 N Y
21 CAG HAG C H sing 1.0796041 N N
22 CAS CAH C C doub 1.3522633 N Y
23 CAH CAR C C sing 1.4039857 N Y
24 CAH HAH C H sing 1.0798333 N N
25 CAI CAJ C C sing 1.5302081 N N
26 CAI CAT C C sing 1.5301144 N N
27 CAI HAI C H sing 1.09015 N N
28 CAI HAIA C H sing 1.089538 N N
29 CAJ CAT C C sing 1.5295389 N N
30 CAJ HAJ C H sing 1.0905741 N N
31 CAJ HAJA C H sing 1.0903183 N N
32 CAP CAN C C sing 1.4797165 N N
33 CAO CAQ C C sing 1.4797044 N N
34 CAT CAS C C sing 1.5064558 N N
35 CAT HAT C H sing 1.0900266 N N
36 N3K HN3K N H sing 0.9699005 N N



03K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
03K 4ek5 Open in New Window Bound ligand 1 1