Chemical Components in the PDB

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V91 : Summary

Code

V91

One-letter code

X

Molecule name

N-(5-{3-[(2S)-1,3-thiazolidin-2-yl]azetidine-1-carbonyl}thiophen-2-yl)-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl}-L-prolinamide
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-[5-[3-(1,3-thiazol-2-yl)azetidin-1-yl]carbonylthiophen-2-yl]pyrrolidine-2-carboxamide

Formula

C16 H18 N4 O2 S2

Formal charge

0

Molecular weight

362.47 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C1CCCN1)(Nc4ccc(C(N2CC(C2)c3nccs3)=O)s4)=O
SMILES CACTVS 3.385 O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn3)[CH]4CCCN4
SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1C(=O)N2CC(C2)c3nccs3)NC(=O)C4CCCN4
Canonical SMILES CACTVS 3.385 O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn3)[C@@H]4CCCN4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1C(=O)N2CC(C2)c3nccs3)NC(=O)[C@@H]4CCCN4

IUPAC InChI

InChI=1S/C16H18N4O2S2/c21-14(11-2-1-5-17-11)19-13-4-3-12(24-13)16(22)20-8-10(9-20)15-18-6-7-23-15/h3-4,6-7,10-11,17H,1-2,5,8-9H2,(H,19,21)/t11-/m0/s1

IUPAC InChI key

XXEFZFWFYAPRID-NSHDSACASA-N
V91

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-20

Last modified at

2021-07-16

Status

Released

Obsoleted

Not Assigned



V91 : Atoms of Molecule

Total Number of Atoms: 42
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 -3.593 -0.206 -0.275
2 C13 C C2 N N N 0 3.765 1.368 -0.043
3 C15 C C3 N N N 0 2.064 0.137 -0.199
4 C21 C C4 N N N 0 -5.528 -1.099 1.042
5 C22 C C5 N N N 0 -6.216 -2.479 0.995
6 C01 C C6 N Y N 0 0.058 2.512 0.07
7 C02 C C7 N Y N 0 -0.846 3.532 0.185
8 C03 C C8 N Y N 0 -2.151 3.114 0.128
9 C04 C C9 N Y N 0 -2.312 1.775 -0.032
10 C06 C C10 N N N 0 1.512 2.665 0.097
11 C11 C C11 S N N 0 -4.926 -0.903 -0.366
12 C14 C C12 N N N 0 3.462 0.087 -0.841
13 C16 C C13 N Y N 0 4.283 -1.102 -0.415
14 C18 C C14 N Y N 0 5.455 -2.991 0.642
15 C19 C C15 N Y N 0 5.734 -2.774 -0.647
16 C23 C C16 N N N 0 -5.971 -3.001 -0.437
17 N07 N N1 N N N 0 2.306 1.583 -0.026
18 N09 N N2 N N N 0 -3.541 1.132 -0.116
19 N20 N N3 N Y N 0 5.09 -1.755 -1.181
20 N24 N N4 N N N 0 -4.755 -2.28 -0.895
21 O08 O O1 N N N 0 2.005 3.77 0.231
22 O12 O O2 N N N 0 -2.567 -0.849 -0.339
23 S05 S S1 N Y N 0 -0.8 0.988 -0.108
24 S17 S S2 N Y N 0 4.286 -1.778 1.156
25 H1 H H1 N N N 0 4.193 1.181 0.942
26 H2 H H2 N N N 0 4.314 2.12 -0.61
27 H3 H H3 N N N 0 1.254 -0.093 -0.891
28 H4 H H4 N N N 0 1.992 -0.411 0.74
29 H5 H H5 N N N 0 -6.26 -0.318 1.253
30 H6 H H6 N N N 0 -4.74 -1.093 1.795
31 H7 H H7 N N N 0 -5.765 -3.151 1.726
32 H8 H H8 N N N 0 -7.285 -2.376 1.183
33 H9 H H9 N N N 0 -0.561 4.566 0.31
34 H10 H H10 N N N 0 -2.985 3.796 0.204
35 H11 H H11 N N N 0 -5.609 -0.333 -0.996
36 H12 H H12 N N N 0 3.455 0.235 -1.921
37 H14 H H14 N N N 0 5.874 -3.772 1.26
38 H16 H H16 N N N 0 6.428 -3.384 -1.205
39 H17 H H17 N N N 0 -5.793 -4.076 -0.424
40 H18 H H18 N N N 0 -6.819 -2.762 -1.079
41 H19 H H19 N N N 0 -4.362 1.646 -0.06
42 H20 H H20 N N N 0 -4.695 -2.276 -1.902



V91 : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C10 C11 C C sing 1.51 N N
2 C10 N09 C N sing 1.35 N N
3 C10 O12 C O doub 1.21 N N
4 C13 C14 C C sing 1.54 N N
5 C13 N07 C N sing 1.47 N N
6 C15 C14 C C sing 1.54 N N
7 C15 N07 C N sing 1.48 N N
8 C21 C22 C C sing 1.54 N N
9 C21 C11 C C sing 1.54 N N
10 C22 C23 C C sing 1.54 N N
11 C01 C02 C C doub 1.37 N Y
12 C01 C06 C C sing 1.46 N N
13 C01 S05 C S sing 1.76 N Y
14 C02 C03 C C sing 1.37 N Y
15 C03 C04 C C doub 1.36 N Y
16 C04 N09 C N sing 1.39 N N
17 C04 S05 C S sing 1.71 N Y
18 C06 N07 C N sing 1.35 N N
19 C06 O08 C O doub 1.22 N N
20 C11 N24 C N sing 1.48 N N
21 C14 C16 C C sing 1.51 N N
22 C16 N20 C N doub 1.29 N Y
23 C16 S17 C S sing 1.71 N Y
24 C18 C19 C C doub 1.34 N Y
25 C18 S17 C S sing 1.76 N Y
26 C19 N20 C N sing 1.32 N Y
27 C23 N24 C N sing 1.49 N N
28 C13 H1 C H sing 1.09 N N
29 C13 H2 C H sing 1.09 N N
30 C15 H3 C H sing 1.09 N N
31 C15 H4 C H sing 1.09 N N
32 C21 H5 C H sing 1.09 N N
33 C21 H6 C H sing 1.09 N N
34 C22 H7 C H sing 1.09 N N
35 C22 H8 C H sing 1.09 N N
36 C02 H9 C H sing 1.08 N N
37 C03 H10 C H sing 1.08 N N
38 C11 H11 C H sing 1.09 N N
39 C14 H12 C H sing 1.09 N N
40 C18 H14 C H sing 1.08 N N
41 C19 H16 C H sing 1.08 N N
42 C23 H17 C H sing 1.09 N N
43 C23 H18 C H sing 1.09 N N
44 N09 H19 N H sing 0.97 N N
45 N24 H20 N H sing 1.01 N N



V91 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
V91 7jfy Open in New Window Bound ligand 4 1