Chemical Components in the PDB

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W7V : Summary

Code

W7V

One-letter code

X

Molecule name

(1R,5R)-N-methyl-N-(1H-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,5R)-N-methyl-N-(1H-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide
OpenEye OEToolkits 2.0.7 (5~{R})-~{N}-methyl-~{N}-(1~{H}-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide

Formula

C11 H15 N3 O

Formal charge

0

Molecular weight

205.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CCC3C1(C(N(C)c2cnnc2)=O)C3
SMILES CACTVS 3.385 CN(C(=O)[C]12CCC[CH]1C2)c3c[nH]nc3
SMILES OpenEye OEToolkits 2.0.7 CN(c1c[nH]nc1)C(=O)C23CCCC2C3
Canonical SMILES CACTVS 3.385 CN(C(=O)[C@@]12CCC[C@@H]1C2)c3c[nH]nc3
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(c1c[nH]nc1)C(=O)C23CCC[C@@H]2C3

IUPAC InChI

InChI=1S/C11H15N3O/c1-14(9-6-12-13-7-9)10(15)11-4-2-3-8(11)5-11/h6-8H,2-5H2,1H3,(H,12,13)/t8-,11-/m1/s1

IUPAC InChI key

KPSCQDHJPNEXSJ-LDYMZIIASA-N
W7V

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-29

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned



W7V : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 2.251 -1.04 -0.803
2 C15 C C2 N Y N 0 -3.132 -0.991 -0.004
3 C01 C C3 N N N 0 -0.391 -1.992 0.389
4 C03 C C4 N N N 0 0.275 0.343 0.185
5 C05 C C5 S N N 0 1.714 -0.094 0.292
6 C06 C C6 N N N 0 2.39 -0.119 1.664
7 C07 C C7 R N N 0 2.837 0.914 0.591
8 C08 C C8 N N N 0 4.017 0.546 -0.331
9 C09 C C9 N N N 0 3.357 -0.215 -1.507
10 C11 C C10 N Y N 0 -2.047 -0.175 0.01
11 C12 C C11 N Y N 0 -2.496 1.139 -0.187
12 N02 N N1 N N N 0 -0.711 -0.576 0.192
13 N13 N N2 N Y N 0 -3.798 1.115 -0.316
14 N14 N N3 N Y N 0 -4.227 -0.214 -0.205
15 O04 O O1 N N N 0 0.005 1.522 0.094
16 H102 H H1 N N N 0 2.672 -1.94 -0.356
17 H101 H H2 N N N 0 1.46 -1.297 -1.507
18 H151 H H3 N N N 0 -3.125 -2.065 0.117
19 H012 H H4 N N N 0 -0.325 -2.205 1.456
20 H013 H H5 N N N 0 -1.173 -2.606 -0.056
21 H011 H H6 N N N 0 0.563 -2.218 -0.086
22 H061 H H7 N N N 0 1.819 0.259 2.512
23 H062 H H8 N N N 0 3.056 -0.954 1.881
24 H071 H H9 N N N 0 2.622 1.972 0.745
25 H082 H H10 N N N 0 4.515 1.447 -0.691
26 H081 H H11 N N N 0 4.725 -0.096 0.193
27 H091 H H12 N N N 0 4.077 -0.873 -1.994
28 H092 H H13 N N N 0 2.922 0.482 -2.224
29 H121 H H14 N N N 0 -1.873 2.021 -0.226
30 H141 H H15 N N N 0 -5.144 -0.524 -0.266



W7V : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C10 C09 C C sing 1.55 N N
2 C10 C05 C C sing 1.54 N N
3 C01 N02 C N sing 1.47 N N
4 O04 C03 O C doub 1.21 N N
5 C09 C08 C C sing 1.55 N N
6 N02 C03 N C sing 1.35 N N
7 N02 C11 N C sing 1.41 N N
8 C03 C05 C C sing 1.51 N N
9 C12 C11 C C sing 1.4 N Y
10 C12 N13 C N doub 1.31 N Y
11 C11 C15 C C doub 1.36 N Y
12 C05 C06 C C sing 1.53 N N
13 C05 C07 C C sing 1.54 N N
14 N13 N14 N N sing 1.4 N Y
15 C15 N14 C N sing 1.36 N Y
16 C08 C07 C C sing 1.54 N N
17 C06 C07 C C sing 1.56 N N
18 C10 H102 C H sing 1.09 N N
19 C10 H101 C H sing 1.09 N N
20 C15 H151 C H sing 1.08 N N
21 C01 H012 C H sing 1.09 N N
22 C01 H013 C H sing 1.09 N N
23 C01 H011 C H sing 1.09 N N
24 C06 H061 C H sing 1.09 N N
25 C06 H062 C H sing 1.09 N N
26 C07 H071 C H sing 1.09 N N
27 C08 H082 C H sing 1.09 N N
28 C08 H081 C H sing 1.09 N N
29 C09 H091 C H sing 1.09 N N
30 C09 H092 C H sing 1.09 N N
31 C12 H121 C H sing 1.08 N N
32 N14 H141 N H sing 0.97 N N



W7V : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
W7V 5rvc Open in New Window Bound ligand 1 1