Chemical Components in the PDB

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W7E : Summary

Code

W7E

One-letter code

X

Molecule name

2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-{2-[({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}carbamoyl)amino]ethoxy}benzyl)propanedioic acid
OpenEye OEToolkits 1.9.2 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid

Formula

C24 H26 N4 O7 S

Formal charge

0

Molecular weight

514.551 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(C(=O)O)Cc3ccc(OCCNC(=O)NCCC(=O)Nc1ccc2nc(sc2c1)C)cc3
SMILES CACTVS 3.385 Cc1sc2cc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1
SMILES OpenEye OEToolkits 1.9.2 Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCOc3ccc(cc3)CC(C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1sc2cc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCOc3ccc(cc3)CC(C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C24H26N4O7S/c1-14-27-19-7-4-16(13-20(19)36-14)28-21(29)8-9-25-24(34)26-10-11-35-17-5-2-15(3-6-17)12-18(22(30)31)23(32)33/h2-7,13,18H,8-12H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H2,25,26,34)

IUPAC InChI key

YPEMYPUMNYOIMU-UHFFFAOYSA-N
W7E

wwPDB Information

Atom count

62 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-01

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned



W7E : Atoms of Molecule

Total Number of Atoms: 62
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C28 C C28 N Y N 0 -5.365 0.647 -0.505
2 C24 C C24 N Y N 0 -5.663 -1.269 0.912
3 C27 C C27 N Y N 0 -6.64 1.075 -0.19
4 C25 C C25 N Y N 0 -6.94 -0.839 1.22
5 C5 C C5 N Y N 0 9.129 2.56 0.029
6 C6 C C6 N Y N 0 7.819 2.565 0.398
7 C8 C C8 N Y N 0 7.782 0.162 0.417
8 C26 C C26 N Y N 0 -7.427 0.333 0.671
9 C4 C C4 N Y N 0 9.815 1.344 -0.16
10 C23 C C23 N Y N 0 -4.874 -0.529 0.044
11 C7 C C7 N Y N 0 7.131 1.369 0.596
12 C9 C C9 N Y N 0 9.122 0.145 0.04
13 C2 C C2 N Y N 0 11.489 -0.085 -0.626
14 C12 C C12 N N N 0 4.94 0.443 0.521
15 C31 C C31 N N N 0 -11.216 0.588 0.422
16 C34 C C34 N N N 0 -9.53 0.777 -1.362
17 C17 C C17 N N N 0 0.471 -1.533 0.071
18 C1 C C1 N N N 0 12.886 -0.491 -1.018
19 C21 C C21 N N N 0 -3.182 -2.174 0.333
20 C29 C C29 N N N 0 -8.817 0.803 1.013
21 C14 C C14 N N N 0 3.471 0.524 0.845
22 C20 C C20 N N N 0 -1.76 -2.49 -0.134
23 C15 C C15 N N N 0 2.743 -0.664 0.212
24 C30 C C30 N N N 0 -9.814 0.22 0.009
25 N3 N N3 N Y N 0 11.095 1.127 -0.52
26 N11 N N11 N N N 0 5.784 1.39 0.977
27 N19 N N19 N N N 0 -0.843 -1.461 0.361
28 N16 N N16 N N N 0 1.314 -0.586 0.527
29 O13 O O13 N N N 0 5.364 -0.474 -0.15
30 O32 O O32 N N N 0 -11.399 1.248 1.416
31 O35 O O35 N N N 0 -10.38 1.409 -1.944
32 O18 O O18 N N N 0 0.896 -2.452 -0.601
33 O33 O O33 N N N 0 -12.261 0.181 -0.316
34 O36 O O36 N N N 0 -8.334 0.573 -1.936
35 O22 O O22 N N N 0 -3.622 -0.955 -0.269
36 S10 S S10 N Y N 0 10.234 -1.185 -0.269
37 H25 H H25 N N N 0 -7.555 -1.415 1.896
38 H24 H H24 N N N 0 -5.283 -2.184 1.341
39 H27 H H27 N N N 0 -7.023 1.99 -0.617
40 H28 H H28 N N N 0 -4.752 1.225 -1.181
41 H5 H H5 N N N 0 9.645 3.497 -0.124
42 H6 H H6 N N N 0 7.307 3.505 0.539
43 H8 H H8 N N N 0 7.251 -0.766 0.57
44 H291 H H291 N N N 0 -9.076 0.469 2.018
45 H292 H H292 N N N 0 -8.854 1.891 0.971
46 H11 H H11 N N N 0 5.458 2.086 1.569
47 H11C H H11C N N N 0 13.501 -0.587 -0.123
48 H12C H H12C N N N 0 12.854 -1.448 -1.54
49 H13C H H13C N N N 0 13.315 0.266 -1.674
50 H141 H H141 N N N 0 3.335 0.498 1.926
51 H142 H H142 N N N 0 3.062 1.453 0.449
52 H30 H H30 N N N 0 -9.715 -0.866 -0.013
53 H33 H H33 N N N 0 -13.141 0.442 -0.012
54 H36 H H36 N N N 0 -8.199 0.95 -2.816
55 H16 H H16 N N N 0 0.976 0.148 1.064
56 H19 H H19 N N N 0 -1.182 -0.727 0.898
57 H151 H H151 N N N 0 2.878 -0.639 -0.869
58 H152 H H152 N N N 0 3.152 -1.594 0.608
59 H201 H H201 N N N 0 -1.458 -3.463 0.253
60 H202 H H202 N N N 0 -1.732 -2.509 -1.224
61 H211 H H211 N N N 0 -3.85 -2.985 0.041
62 H212 H H212 N N N 0 -3.193 -2.068 1.418



W7E : Chemical Bonds

Total Number of Bonds: 64
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C25 C24 C C sing 1.38 N Y
2 C25 C26 C C doub 1.38 N Y
3 C27 C28 C C doub 1.38 N Y
4 C27 C26 C C sing 1.38 N Y
5 C5 C6 C C sing 1.36 N Y
6 C5 C4 C C doub 1.41 N Y
7 C6 C7 C C doub 1.39 N Y
8 C24 C23 C C doub 1.39 N Y
9 C28 C23 C C sing 1.39 N Y
10 C8 C7 C C sing 1.38 N Y
11 C8 C9 C C doub 1.39 N Y
12 C26 C29 C C sing 1.51 N N
13 C4 C9 C C sing 1.4 N Y
14 C4 N3 C N sing 1.35 N Y
15 C7 N11 C N sing 1.4 N N
16 C23 O22 C O sing 1.36 N N
17 C9 S10 C S sing 1.76 N Y
18 C2 C1 C C sing 1.51 N N
19 C2 N3 C N doub 1.28 N Y
20 C2 S10 C S sing 1.71 N Y
21 C12 C14 C C sing 1.51 N N
22 C12 N11 C N sing 1.35 N N
23 C12 O13 C O doub 1.21 N N
24 C31 C30 C C sing 1.51 N N
25 C31 O32 C O doub 1.21 N N
26 C31 O33 C O sing 1.34 N N
27 C34 C30 C C sing 1.51 N N
28 C34 O35 C O doub 1.21 N N
29 C34 O36 C O sing 1.34 N N
30 C17 N16 C N sing 1.35 N N
31 C17 N19 C N sing 1.35 N N
32 C17 O18 C O doub 1.22 N N
33 C29 C30 C C sing 1.53 N N
34 C14 C15 C C sing 1.53 N N
35 C15 N16 C N sing 1.47 N N
36 C20 C21 C C sing 1.53 N N
37 C20 N19 C N sing 1.46 N N
38 C21 O22 C O sing 1.43 N N
39 C25 H25 C H sing 1.08 N N
40 C24 H24 C H sing 1.08 N N
41 C27 H27 C H sing 1.08 N N
42 C28 H28 C H sing 1.08 N N
43 C5 H5 C H sing 1.08 N N
44 C6 H6 C H sing 1.08 N N
45 C8 H8 C H sing 1.08 N N
46 C29 H291 C H sing 1.09 N N
47 C29 H292 C H sing 1.09 N N
48 N11 H11 N H sing 0.97 N N
49 C1 H11C C H sing 1.09 N N
50 C1 H12C C H sing 1.09 N N
51 C1 H13C C H sing 1.09 N N
52 C14 H141 C H sing 1.09 N N
53 C14 H142 C H sing 1.09 N N
54 C30 H30 C H sing 1.09 N N
55 O33 H33 O H sing 0.97 N N
56 O36 H36 O H sing 0.97 N N
57 N16 H16 N H sing 0.97 N N
58 N19 H19 N H sing 0.97 N N
59 C15 H151 C H sing 1.09 N N
60 C15 H152 C H sing 1.09 N N
61 C20 H201 C H sing 1.09 N N
62 C20 H202 C H sing 1.09 N N
63 C21 H211 C H sing 1.09 N N
64 C21 H212 C H sing 1.09 N N



W7E : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
W7E 4al4 Open in New Window Bound ligand 7 1