Chemical Components in the PDB

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0PL : Summary

Code

0PL

One-letter code

X

Molecule name

(3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (3S)-3-[4-chloranyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

Formula

C24 H23 Cl N4 O4 S

Formal charge

0

Molecular weight

498.982 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)nnc3c2)[S](=O)(=O)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)c4ccccc4)Cl
Canonical SMILES CACTVS 3.385 CN(Cc1cc(ccc1Cl)[C@H](CC(O)=O)c2ccc3n(C)nnc3c2)[S](=O)(=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)c4ccccc4)Cl

IUPAC InChI

InChI=1S/C24H23ClN4O4S/c1-28(34(32,33)19-6-4-3-5-7-19)15-18-12-16(8-10-21(18)25)20(14-24(30)31)17-9-11-23-22(13-17)26-27-29(23)2/h3-13,20H,14-15H2,1-2H3,(H,30,31)/t20-/m0/s1

IUPAC InChI key

NICLDNFOUWEYPY-FQEVSTJZSA-N
0PL

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-17

Last modified at

2016-04-08

Status

Released

Obsoleted

Not Assigned



0PL : Atoms of Molecule

Total Number of Atoms: 57
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -3.795 -1.395 1.769
2 N2 N N2 N N N 0 -3.157 -0.387 0.918
3 C3 C C3 N N N 0 -1.981 0.342 1.402
4 C4 C C4 N Y N 0 -0.74 -0.467 1.127
5 C5 C C5 N Y N 0 0.111 -0.1 0.102
6 C6 C C6 N Y N 0 1.25 -0.842 -0.15
7 C7 C C7 N Y N 0 1.538 -1.952 0.622
8 C8 C C8 N Y N 0 0.687 -2.32 1.647
9 C9 C C9 N Y N 0 -0.449 -1.574 1.904
10 CL1 CL CL1 N N N 0 -1.515 -2.032 3.196
11 C11 C C11 S N N 0 2.178 -0.441 -1.268
12 C13 C C13 N N N 0 2.438 -1.647 -2.172
13 C14 C C14 N N N 0 1.154 -2.055 -2.848
14 O15 O O15 N N N 0 0.136 -1.443 -2.628
15 O16 O O16 N N N 0 1.142 -3.097 -3.693
16 C17 C C17 N Y N 0 3.483 0.043 -0.688
17 C18 C C18 N Y N 0 4.326 -0.857 -0.051
18 C19 C C19 N Y N 0 5.522 -0.433 0.485
19 C20 C C20 N Y N 0 5.885 0.906 0.385
20 N21 N N21 N Y N 0 6.976 1.632 0.8
21 C22 C C22 N N N 0 8.144 1.124 1.523
22 N23 N N23 N Y N 0 6.75 2.956 0.395
23 N24 N N24 N Y N 0 5.619 3.03 -0.214
24 C25 C C25 N Y N 0 5.032 1.817 -0.26
25 C26 C C26 N Y N 0 3.823 1.359 -0.801
26 S27 S S27 N N N 0 -3.763 -0.073 -0.59
27 O28 O O28 N N N 0 -2.693 0.476 -1.347
28 O29 O O29 N N N 0 -4.479 -1.235 -0.985
29 C30 C C30 N Y N 0 -4.958 1.211 -0.414
30 C31 C C31 N Y N 0 -4.571 2.534 -0.519
31 C32 C C32 N Y N 0 -5.507 3.541 -0.38
32 C33 C C33 N Y N 0 -6.831 3.225 -0.138
33 C34 C C34 N Y N 0 -7.218 1.902 -0.035
34 C35 C C35 N Y N 0 -6.282 0.895 -0.178
35 H11 H H11 N N N 0 1.721 0.359 -1.851
36 H1 H H1 N N N 0 -3.658 -1.125 2.816
37 H1A H H1A N N N 0 -4.859 -1.441 1.541
38 H1B H H1B N N N 0 -3.34 -2.368 1.583
39 H3 H H3 N N N 0 -1.912 1.3 0.887
40 H3A H H3A N N N 0 -2.075 0.511 2.474
41 H5 H H5 N N N 0 -0.113 0.767 -0.502
42 H7 H H7 N N N 0 2.427 -2.531 0.424
43 H8 H H8 N N N 0 0.912 -3.187 2.25
44 H13 H H13 N N N 0 3.178 -1.382 -2.928
45 H13A H H13A N N N 0 2.813 -2.477 -1.573
46 H18 H H18 N N N 0 4.043 -1.896 0.026
47 H19 H H19 N N N 0 6.174 -1.137 0.98
48 H22 H H22 N N N 0 7.849 0.277 2.141
49 H22A H H22A N N N 0 8.903 0.805 0.808
50 H22B H H22B N N N 0 8.551 1.913 2.157
51 H26 H H26 N N N 0 3.161 2.048 -1.304
52 H31 H H31 N N N 0 -3.536 2.781 -0.708
53 H32 H H32 N N N 0 -5.205 4.575 -0.461
54 H33 H H33 N N N 0 -7.563 4.012 -0.029
55 H34 H H34 N N N 0 -8.252 1.656 0.155
56 H35 H H35 N N N 0 -6.585 -0.139 -0.097
57 HO16 H HO16 N N N 0 0.295 -3.321 -4.102



0PL : Chemical Bonds

Total Number of Bonds: 60
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 H1 C1 H C sing 1.09 N N
2 H1A C1 H C sing 1.09 N N
3 C1 H1B C H sing 1.09 N N
4 C1 N2 C N sing 1.47 N N
5 C3 N2 C N sing 1.47 N N
6 N2 S27 N S sing 1.66 N N
7 H3 C3 H C sing 1.09 N N
8 C4 C3 C C sing 1.51 N N
9 C3 H3A C H sing 1.09 N N
10 C5 C4 C C doub 1.38 N Y
11 C4 C9 C C sing 1.38 N Y
12 C6 C5 C C sing 1.38 N Y
13 H5 C5 H C sing 1.08 N N
14 C11 C6 C C sing 1.51 N N
15 C6 C7 C C doub 1.38 N Y
16 H7 C7 H C sing 1.08 N N
17 C7 C8 C C sing 1.38 N Y
18 C8 H8 C H sing 1.08 N N
19 C8 C9 C C doub 1.38 N Y
20 C9 CL1 C CL sing 1.74 N N
21 C13 C11 C C sing 1.53 N N
22 C17 C11 C C sing 1.51 N N
23 H11 C11 H C sing 1.09 N N
24 C14 C13 C C sing 1.51 N N
25 C13 H13 C H sing 1.09 N N
26 C13 H13A C H sing 1.09 N N
27 O15 C14 O C doub 1.21 N N
28 O16 C14 O C sing 1.34 N N
29 O16 HO16 O H sing 0.97 N N
30 C18 C17 C C doub 1.39 N Y
31 C17 C26 C C sing 1.36 N Y
32 C19 C18 C C sing 1.38 N Y
33 H18 C18 H C sing 1.08 N N
34 H19 C19 H C sing 1.08 N N
35 C19 C20 C C doub 1.39 N Y
36 N21 C20 N C sing 1.37 N Y
37 C20 C25 C C sing 1.4 N Y
38 C22 N21 C N sing 1.46 N N
39 N21 N23 N N sing 1.4 N Y
40 H22 C22 H C sing 1.09 N N
41 H22B C22 H C sing 1.09 N N
42 C22 H22A C H sing 1.09 N N
43 N23 N24 N N doub 1.29 N Y
44 C25 N24 C N sing 1.35 N Y
45 C25 C26 C C doub 1.4 N Y
46 C26 H26 C H sing 1.08 N N
47 C30 S27 C S sing 1.76 N N
48 S27 O28 S O doub 1.42 N N
49 S27 O29 S O doub 1.42 N N
50 C35 C30 C C doub 1.38 N Y
51 C31 C30 C C sing 1.38 N Y
52 C32 C31 C C doub 1.38 N Y
53 C31 H31 C H sing 1.08 N N
54 C33 C32 C C sing 1.38 N Y
55 H32 C32 H C sing 1.08 N N
56 H33 C33 H C sing 1.08 N N
57 C33 C34 C C doub 1.38 N Y
58 H34 C34 H C sing 1.08 N N
59 C34 C35 C C sing 1.38 N Y
60 C35 H35 C H sing 1.08 N N



0PL : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0PL 5fnt Open in New Window Bound ligand 1 1