Chemical Components in the PDB

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JNW : Summary

Code

JNW

One-letter code

X

Molecule name

2-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamoyl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamoyl]benzoic acid

Formula

C13 H12 N2 O5

Formal charge

0

Molecular weight

276.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccccc1C(=O)N[CH]2CCC(=O)NC2=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(=O)NC2CCC(=O)NC2=O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccccc1C(=O)N[C@H]2CCC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(=O)N[C@H]2CCC(=O)NC2=O)C(=O)O

IUPAC InChI

InChI=1S/C13H12N2O5/c16-10-6-5-9(12(18)15-10)14-11(17)7-3-1-2-4-8(7)13(19)20/h1-4,9H,5-6H2,(H,14,17)(H,19,20)(H,15,16,18)/t9-/m0/s1

IUPAC InChI key

QTUSGYNZYGYXIN-VIFPVBQESA-N
JNW

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-13

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned



JNW : Atoms of Molecule

Total Number of Atoms: 32
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OAS O O1 N N N 0 2.818 -1.886 1.041
2 CAR C C1 N N N 0 3.18 -1.271 0.058
3 OAT O O2 N N N 0 3.82 -1.912 -0.939
4 CAQ C C2 N Y N 0 2.913 0.179 -0.047
5 CAP C C3 N Y N 0 3.957 1.068 -0.287
6 CAO C C4 N Y N 0 3.703 2.423 -0.384
7 CAN C C5 N Y N 0 2.413 2.905 -0.245
8 CAM C C6 N Y N 0 1.364 2.037 -0.007
9 CAK C C7 N Y N 0 1.6 0.669 0.088
10 CAJ C C8 N N N 0 0.48 -0.264 0.342
11 OAL O O3 N N N 0 0.67 -1.464 0.312
12 N N N1 N N N 0 -0.751 0.217 0.607
13 CA C C9 S N N 0 -1.86 -0.707 0.858
14 CB C C10 N N N 0 -2.925 -0.008 1.709
15 CG C C11 N N N 0 -3.509 1.156 0.902
16 CD C C12 N N N 0 -4.031 0.634 -0.411
17 OE1 O O4 N N N 0 -4.957 1.201 -0.95
18 NE2 N N2 N N N 0 -3.49 -0.445 -0.996
19 C C C13 N N N 0 -2.471 -1.127 -0.452
20 O O O5 N N N 0 -2.034 -2.101 -1.027
21 H1 H H1 N N N 0 3.969 -2.861 -0.827
22 H2 H H2 N N N 0 4.966 0.699 -0.396
23 H3 H H3 N N N 0 4.515 3.11 -0.569
24 H4 H H4 N N N 0 2.225 3.966 -0.323
25 H5 H H5 N N N 0 0.36 2.42 0.1
26 H6 H H6 N N N 0 -0.902 1.174 0.631
27 H7 H H7 N N N 0 -1.489 -1.585 1.387
28 H8 H H8 N N N 0 -3.717 -0.715 1.957
29 H9 H H9 N N N 0 -2.472 0.369 2.626
30 H10 H H10 N N N 0 -4.324 1.615 1.461
31 H11 H H11 N N N 0 -2.731 1.897 0.717
32 H12 H H12 N N N 0 -3.851 -0.744 -1.845



JNW : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OE1 CD O C doub 1.21 N N
2 NE2 CD N C sing 1.34 N N
3 NE2 C N C sing 1.34 N N
4 CD CG C C sing 1.51 N N
5 O C O C doub 1.21 N N
6 C CA C C sing 1.51 N N
7 CG CB C C sing 1.53 N N
8 CA CB C C sing 1.53 N N
9 CA N C N sing 1.47 N N
10 N CAJ N C sing 1.35 N N
11 OAL CAJ O C doub 1.22 N N
12 CAJ CAK C C sing 1.48 N N
13 CAK CAM C C doub 1.39 N Y
14 CAK CAQ C C sing 1.41 N Y
15 CAM CAN C C sing 1.38 N Y
16 OAS CAR O C doub 1.21 N N
17 CAR CAQ C C sing 1.48 N N
18 CAR OAT C O sing 1.35 N N
19 CAQ CAP C C doub 1.39 N Y
20 CAN CAO C C doub 1.38 N Y
21 CAO CAP C C sing 1.38 N Y
22 OAT H1 O H sing 0.97 N N
23 CAP H2 C H sing 1.08 N N
24 CAO H3 C H sing 1.08 N N
25 CAN H4 C H sing 1.08 N N
26 CAM H5 C H sing 1.08 N N
27 N H6 N H sing 0.97 N N
28 CA H7 C H sing 1.09 N N
29 CB H8 C H sing 1.09 N N
30 CB H9 C H sing 1.09 N N
31 CG H10 C H sing 1.09 N N
32 CG H11 C H sing 1.09 N N
33 NE2 H12 N H sing 0.97 N N



JNW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JNW 6r0q Open in New Window Bound ligand 4 1