Chemical Components in the PDB

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RT0 : Summary

Code

RT0

One-letter code

P

Molecule name

(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-L-proline
OpenEye OEToolkits 1.9.2 (2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid

Formula

C13 H13 F N4 O2

Formal charge

0

Molecular weight

276.266 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C3NCC(n1nnc(c1)c2ccc(F)cc2)C3
SMILES CACTVS 3.385 OC(=O)[CH]1C[CH](CN1)n2cc(nn2)c3ccc(F)cc3
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2cn(nn2)C3CC(NC3)C(=O)O)F
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1C[C@@H](CN1)n2cc(nn2)c3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2cn(nn2)[C@H]3C[C@H](NC3)C(=O)O)F

IUPAC InChI

InChI=1S/C13H13FN4O2/c14-9-3-1-8(2-4-9)12-7-18(17-16-12)10-5-11(13(19)20)15-6-10/h1-4,7,10-11,15H,5-6H2,(H,19,20)/t10-,11-/m0/s1

IUPAC InChI key

ZOARAQYNIFGSNI-QWRGUYRKSA-N

Is part of

TDV
RT0

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

PRO

Defined at

2013-04-23

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



RT0 : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C21 C C21 N N N 0 2.421 0.479 -1.737
2 C22 C C22 S N N 0 2.196 1.346 -0.481
3 C23 C C23 N N N 0 2.959 0.567 0.623
4 C27 C C27 N Y N 0 -1.337 0.963 0.076
5 C28 C C28 N Y N 0 -0.146 0.456 -0.355
6 C29 C C29 N Y N 0 -2.653 0.276 0.071
7 C30 C C30 N Y N 0 -3.784 0.93 0.553
8 C31 C C31 N Y N 0 -5.006 0.288 0.546
9 C32 C C32 N Y N 0 -5.108 -1.005 0.059
10 C33 C C33 N Y N 0 -3.984 -1.661 -0.417
11 C34 C C34 N Y N 0 -2.759 -1.026 -0.413
12 C6 C C6 N N N 0 4.721 -1.216 0.51
13 C8 C C8 S N N 0 4.172 0.013 -0.167
14 F35 F F35 N N N 0 -6.305 -1.63 0.054
15 H1 H H1 N N Y 0 3.423 -1.317 -1.561
16 H211 H H211 N N N 0 1.563 -0.174 -1.896
17 H212 H H212 N N N 0 2.569 1.118 -2.608
18 H22 H H22 N N N 0 2.62 2.34 -0.618
19 H231 H H231 N N N 0 3.284 1.236 1.419
20 H232 H H232 N N N 0 2.349 -0.244 1.021
21 H28 H H28 N N N 0 0.03 -0.526 -0.77
22 H30 H H30 N N N 0 -3.706 1.938 0.932
23 H31 H H31 N N N 0 -5.884 0.794 0.92
24 H33 H H33 N N N 0 -4.067 -2.671 -0.791
25 H34 H H34 N N N 0 -1.883 -1.538 -0.784
26 H8 H H8 N N N 0 4.946 0.775 -0.256
27 HXT H HXT N N Y 0 5.856 -1.908 1.976
28 N24 N N24 N Y N 0 0.769 1.433 -0.161
29 N25 N N25 N Y N 0 0.175 2.45 0.356
30 N26 N N26 N Y N 0 -1.078 2.209 0.512
31 N9 N N9 N N N 0 3.63 -0.331 -1.498
32 O7 O O7 N N N 0 4.436 -2.313 0.094
33 OXT O OXT N N Y 0 5.528 -1.091 1.576



RT0 : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F35 C32 F C sing 1.35 N N
2 C32 C31 C C sing 1.39 N Y
3 C32 C33 C C doub 1.39 N Y
4 C31 C30 C C doub 1.38 N Y
5 C30 C29 C C sing 1.39 N Y
6 C33 C34 C C sing 1.38 N Y
7 C34 C29 C C doub 1.39 N Y
8 C29 C27 C C sing 1.48 N N
9 C27 N26 C N sing 1.35 N Y
10 C27 C28 C C doub 1.36 N Y
11 N26 N25 N N doub 1.29 N Y
12 N25 N24 N N sing 1.29 N Y
13 C28 N24 C N sing 1.35 N Y
14 N24 C22 N C sing 1.47 N N
15 C22 C21 C C sing 1.54 N N
16 C22 C23 C C sing 1.55 N N
17 C21 N9 C N sing 1.47 N N
18 C23 C8 C C sing 1.55 N N
19 C8 C6 C C sing 1.51 N N
20 C8 N9 C N sing 1.48 N N
21 C6 O7 C O doub 1.21 N N
22 C31 H31 C H sing 1.08 N N
23 C33 H33 C H sing 1.08 N N
24 C30 H30 C H sing 1.08 N N
25 C34 H34 C H sing 1.08 N N
26 C28 H28 C H sing 1.08 N N
27 C22 H22 C H sing 1.09 N N
28 C21 H211 C H sing 1.09 N N
29 C21 H212 C H sing 1.09 N N
30 C23 H231 C H sing 1.09 N N
31 C23 H232 C H sing 1.09 N N
32 C8 H8 C H sing 1.09 N N
33 N9 H1 N H sing 1.01 N N
34 C6 OXT C O sing 1.34 N N
35 OXT HXT O H sing 0.97 N N



RT0 : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct
RT0 4bcd Open in New Window Sub-component 1 1