Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

30P : Summary

Code

30P

One-letter code

X

Molecule name

N~2~-(3-aminobenzyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-(3-aminobenzyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
OpenEye OEToolkits 1.9.2 (2R)-2-[(3-aminophenyl)methyl-(4-fluoranyl-3-methyl-phenyl)sulfonyl-amino]-N-oxidanyl-propanamide

Formula

C17 H20 F N3 O4 S

Formal charge

0

Molecular weight

381.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2cccc(N)c2)C
SMILES CACTVS 3.385 C[CH](N(Cc1cccc(N)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)N)C(C)C(=O)NO
Canonical SMILES CACTVS 3.385 C[C@@H](N(Cc1cccc(N)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)N)[C@H](C)C(=O)NO

IUPAC InChI

InChI=1S/C17H20FN3O4S/c1-11-8-15(6-7-16(11)18)26(24,25)21(12(2)17(22)20-23)10-13-4-3-5-14(19)9-13/h3-9,12,23H,10,19H2,1-2H3,(H,20,22)/t12-/m1/s1

IUPAC InChI key

OULLBGRQWIKSBM-GFCCVEGCSA-N
30P

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-15

Last modified at

2014-11-07

Status

Released

Obsoleted

Not Assigned



30P : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C21 C C1 N Y N 0 5.028 0.196 -0.567
2 C20 C C2 N Y N 0 3.731 -0.211 -0.853
3 C22 C C3 N Y N 0 5.264 1.487 -0.114
4 C23 C C4 N Y N 0 4.208 2.363 0.052
5 C24 C C5 N Y N 0 2.918 1.954 -0.233
6 C19 C C6 N Y N 0 2.68 0.669 -0.685
7 C18 C C7 N N N 0 1.272 0.228 -0.994
8 N6 N N1 N N N 0 0.574 -0.089 0.254
9 C1 C C8 R N N 0 0.664 -1.437 0.821
10 C28 C C9 N N N 0 2.134 -1.83 0.972
11 C2 C C10 N N N 0 -0.026 -2.414 -0.095
12 N4 N N2 N N N 0 -0.464 -3.595 0.385
13 O5 O O1 N N N 0 -1.112 -4.513 -0.476
14 O3 O O2 N N N 0 -0.187 -2.138 -1.265
15 S7 S S1 N N N 0 -0.316 1.076 1.024
16 O8 O O3 N N N 0 -0.246 0.782 2.413
17 O9 O O4 N N N 0 0.09 2.321 0.472
18 C10 C C11 N Y N 0 -1.997 0.846 0.551
19 C15 C C12 N Y N 0 -2.845 0.104 1.351
20 C14 C C13 N Y N 0 -4.164 -0.078 0.98
21 C13 C C14 N Y N 0 -4.636 0.485 -0.193
22 F16 F F1 N N N 0 -5.925 0.308 -0.556
23 C12 C C15 N Y N 0 -3.786 1.229 -0.994
24 C11 C C16 N Y N 0 -2.469 1.413 -0.619
25 C17 C C17 N N N 0 -4.299 1.842 -2.272
26 N1 N N3 N N N 0 6.093 -0.694 -0.73
27 H1 H H1 N N N 0 3.544 -1.215 -1.205
28 H2 H H2 N N N 0 6.271 1.807 0.109
29 H3 H H3 N N N 0 4.39 3.367 0.404
30 H4 H H4 N N N 0 2.094 2.64 -0.102
31 H5 H H5 N N N 0 0.746 1.031 -1.511
32 H6 H H6 N N N 0 1.3 -0.657 -1.63
33 H7 H H7 N N N 0 0.181 -1.453 1.798
34 H8 H H8 N N N 0 2.689 -1.0 1.41
35 H9 H H9 N N N 0 2.213 -2.702 1.622
36 H10 H H10 N N N 0 2.549 -2.068 -0.007
37 H11 H H11 N N N 0 -0.335 -3.815 1.321
38 H12 H H12 N N N 0 -1.39 -5.331 -0.042
39 H13 H H13 N N N 0 -2.476 -0.335 2.267
40 H14 H H14 N N N 0 -4.826 -0.658 1.606
41 H15 H H15 N N N 0 -1.807 1.997 -1.241
42 H19 H H19 N N N 0 7.004 -0.389 -0.599
43 H16 H H16 N N N 0 -4.607 2.87 -2.084
44 H17 H H17 N N N 0 -3.508 1.831 -3.023
45 H18 H H18 N N N 0 -5.151 1.267 -2.634
46 H20 H H20 N N N 0 5.92 -1.616 -0.976



30P : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C21 N C sing 1.4 N N
2 C21 C22 C C doub 1.39 N Y
3 C21 C20 C C sing 1.39 N Y
4 C22 C23 C C sing 1.38 N Y
5 C20 C19 C C doub 1.38 N Y
6 C23 C24 C C doub 1.38 N Y
7 O9 S7 O S doub 1.42 N N
8 C28 C1 C C sing 1.53 N N
9 O8 S7 O S doub 1.42 N N
10 C19 C24 C C sing 1.38 N Y
11 C19 C18 C C sing 1.51 N N
12 C1 N6 C N sing 1.47 N N
13 C1 C2 C C sing 1.51 N N
14 S7 N6 S N sing 1.66 N N
15 S7 C10 S C sing 1.76 N N
16 N6 C18 N C sing 1.46 N N
17 C2 N4 C N sing 1.35 N N
18 C2 O3 C O doub 1.21 N N
19 N4 O5 N O sing 1.42 N N
20 C10 C15 C C doub 1.38 N Y
21 C10 C11 C C sing 1.38 N Y
22 C15 C14 C C sing 1.38 N Y
23 C11 C12 C C doub 1.38 N Y
24 C14 C13 C C doub 1.38 N Y
25 C12 C13 C C sing 1.38 N Y
26 C12 C17 C C sing 1.51 N N
27 C13 F16 C F sing 1.35 N N
28 C20 H1 C H sing 1.08 N N
29 C22 H2 C H sing 1.08 N N
30 C23 H3 C H sing 1.08 N N
31 C24 H4 C H sing 1.08 N N
32 C18 H5 C H sing 1.09 N N
33 C18 H6 C H sing 1.09 N N
34 C1 H7 C H sing 1.09 N N
35 C28 H8 C H sing 1.09 N N
36 C28 H9 C H sing 1.09 N N
37 C28 H10 C H sing 1.09 N N
38 N4 H11 N H sing 0.97 N N
39 O5 H12 O H sing 0.97 N N
40 C15 H13 C H sing 1.08 N N
41 C14 H14 C H sing 1.08 N N
42 C11 H15 C H sing 1.08 N N
43 C17 H16 C H sing 1.09 N N
44 C17 H17 C H sing 1.09 N N
45 C17 H18 C H sing 1.09 N N
46 N1 H19 N H sing 0.97 N N
47 N1 H20 N H sing 0.97 N N



30P : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
30P 4pku Open in New Window Bound ligand 1 1