Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

90T : Summary

Code

90T

One-letter code

X

Molecule name

(3~{S})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{S})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-carboxylic acid

Formula

C23 H21 Cl N4 O4 S

Formal charge

0

Molecular weight

484.955 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[CH](C4)C(O)=O)nc2
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N4CCC(C4)C(=O)O)Cl
Canonical SMILES CACTVS 3.385 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[C@@H](C4)C(O)=O)nc2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N4CC[C@@H](C4)C(=O)O)Cl

IUPAC InChI

InChI=1S/C23H21ClN4O4S/c1-13-4-2-7-17(24)19(13)27-20(29)18-11-25-23(33-18)26-16-6-3-5-14(10-16)21(30)28-9-8-15(12-28)22(31)32/h2-7,10-11,15H,8-9,12H2,1H3,(H,25,26)(H,27,29)(H,31,32)/t15-/m0/s1

IUPAC InChI key

RQFQWAHQNYFCJN-HNNXBMFYSA-N
90T

wwPDB Information

Atom count

54 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-31

Last modified at

2017-06-02

Status

Released

Obsoleted

Not Assigned



90T : Atoms of Molecule

Total Number of Atoms: 54
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OAV O O1 N N N 0 -9.74 -2.046 -0.245
2 CAU C C1 N N N 0 -8.46 -2.425 -0.389
3 OAW O O2 N N N 0 -8.191 -3.417 -1.025
4 CAT C C2 S N N 0 -7.358 -1.613 0.242
5 CAX C C3 N N N 0 -7.333 -0.173 -0.329
6 CAS C C4 N N N 0 -5.963 -2.142 -0.186
7 CAR C C5 N N N 0 -5.067 -0.892 -0.06
8 NAQ N N1 N N N 0 -5.945 0.284 -0.137
9 CAP C C6 N N N 0 -5.547 1.569 -0.047
10 OAY O O3 N N N 0 -6.348 2.467 -0.218
11 CAO C C7 N Y N 0 -4.135 1.886 0.259
12 CAZ C C8 N Y N 0 -3.182 0.868 0.297
13 CAN C C9 N Y N 0 -3.751 3.205 0.504
14 CAM C C10 N Y N 0 -2.433 3.498 0.789
15 CAL C C11 N Y N 0 -1.489 2.489 0.832
16 CAK C C12 N Y N 0 -1.86 1.173 0.585
17 NAJ N N2 N N N 0 -0.901 0.157 0.624
18 CAI C C13 N Y N 0 0.425 0.45 0.383
19 SBA S S1 N Y N 0 1.712 -0.665 0.531
20 NAH N N3 N Y N 0 0.871 1.614 0.004
21 CAG C C14 N Y N 0 2.161 1.73 -0.184
22 CAF C C15 N Y N 0 2.863 0.58 0.049
23 CAE C C16 N N N 0 4.31 0.412 -0.079
24 OBB O O4 N N N 0 5.003 1.352 -0.424
25 NAD N N4 N N N 0 4.876 -0.782 0.183
26 CAC C C17 N Y N 0 6.268 -0.914 0.173
27 CAB C C18 N Y N 0 7.005 -0.433 -0.903
28 CL1 CL CL1 N N N 0 6.199 0.332 -2.237
29 CBG C C19 N Y N 0 8.381 -0.565 -0.91
30 CBF C C20 N Y N 0 9.024 -1.174 0.153
31 CBE C C21 N Y N 0 8.293 -1.653 1.224
32 CBC C C22 N Y N 0 6.918 -1.519 1.24
33 CBD C C23 N N N 0 6.123 -2.036 2.411
34 H1 H H1 N N N 0 -10.411 -2.599 -0.668
35 H2 H H2 N N N 0 -7.457 -1.602 1.327
36 H3 H H3 N N N 0 -7.587 -0.181 -1.389
37 H4 H H4 N N N 0 -8.024 0.465 0.222
38 H5 H H5 N N N 0 -5.626 -2.928 0.489
39 H6 H H6 N N N 0 -5.986 -2.502 -1.214
40 H7 H H7 N N N 0 -4.546 -0.904 0.897
41 H8 H H8 N N N 0 -4.345 -0.87 -0.877
42 H9 H H9 N N N 0 -3.473 -0.154 0.104
43 H10 H H10 N N N 0 -4.485 3.997 0.472
44 H11 H H11 N N N 0 -2.138 4.52 0.979
45 H12 H H12 N N N 0 -0.459 2.725 1.055
46 H13 H H13 N N N 0 -1.168 -0.755 0.821
47 H14 H H14 N N N 0 2.629 2.651 -0.498
48 H15 H H15 N N N 0 4.317 -1.551 0.379
49 H16 H H16 N N N 0 8.955 -0.192 -1.746
50 H17 H H17 N N N 0 10.099 -1.276 0.145
51 H18 H H18 N N N 0 8.798 -2.129 2.052
52 H19 H H19 N N N 0 5.842 -3.073 2.231
53 H20 H H20 N N N 0 6.729 -1.976 3.316
54 H21 H H21 N N N 0 5.225 -1.432 2.536



90T : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAW CAU O C doub 1.21 N N
2 CAU OAV C O sing 1.34 N N
3 CAU CAT C C sing 1.51 N N
4 CAR CAS C C sing 1.54 N N
5 CAR NAQ C N sing 1.47 N N
6 CAS CAT C C sing 1.55 N N
7 CAT CAX C C sing 1.55 N N
8 NAQ CAX N C sing 1.47 N N
9 NAQ CAP N C sing 1.35 N N
10 OAY CAP O C doub 1.22 N N
11 CAP CAO C C sing 1.48 N N
12 CAZ CAO C C doub 1.39 N Y
13 CAZ CAK C C sing 1.39 N Y
14 CAO CAN C C sing 1.4 N Y
15 NAJ CAK N C sing 1.4 N N
16 NAJ CAI N C sing 1.38 N N
17 NAH CAI N C doub 1.3 N Y
18 NAH CAG N C sing 1.31 N Y
19 CAK CAL C C doub 1.39 N Y
20 CAI SBA C S sing 1.71 N Y
21 CAG CAF C C doub 1.37 N Y
22 CAN CAM C C doub 1.38 N Y
23 CAL CAM C C sing 1.38 N Y
24 CAF SBA C S sing 1.76 N Y
25 CAF CAE C C sing 1.46 N N
26 CBD CBC C C sing 1.51 N N
27 NAD CAE N C sing 1.35 N N
28 NAD CAC N C sing 1.4 N N
29 CAE OBB C O doub 1.22 N N
30 CBC CAC C C doub 1.39 N Y
31 CBC CBE C C sing 1.38 N Y
32 CAC CAB C C sing 1.39 N Y
33 CBE CBF C C doub 1.38 N Y
34 CAB CL1 C CL sing 1.74 N N
35 CAB CBG C C doub 1.38 N Y
36 CBF CBG C C sing 1.38 N Y
37 OAV H1 O H sing 0.97 N N
38 CAT H2 C H sing 1.09 N N
39 CAX H3 C H sing 1.09 N N
40 CAX H4 C H sing 1.09 N N
41 CAS H5 C H sing 1.09 N N
42 CAS H6 C H sing 1.09 N N
43 CAR H7 C H sing 1.09 N N
44 CAR H8 C H sing 1.09 N N
45 CAZ H9 C H sing 1.08 N N
46 CAN H10 C H sing 1.08 N N
47 CAM H11 C H sing 1.08 N N
48 CAL H12 C H sing 1.08 N N
49 NAJ H13 N H sing 0.97 N N
50 CAG H14 C H sing 1.08 N N
51 NAD H15 N H sing 0.97 N N
52 CBG H16 C H sing 1.08 N N
53 CBF H17 C H sing 1.08 N N
54 CBE H18 C H sing 1.08 N N
55 CBD H19 C H sing 1.09 N N
56 CBD H20 C H sing 1.09 N N
57 CBD H21 C H sing 1.09 N N



90T : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
90T 5nkc Open in New Window Bound ligand 1 1