Chemical Components in the PDB

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2RZ : Summary

Code

2RZ

One-letter code

X

Molecule name

N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide
OpenEye OEToolkits 1.7.6 (2R)-2-[[N-[2-(3,4-dimethoxyphenyl)ethanoyl]carbamimidoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-propanamide

Formula

C29 H34 N4 O6

Formal charge

0

Molecular weight

534.603 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(=[N@H])NC(C(=O)NCc1cc(OC)c(OC)cc1)Cc2ccccc2)Cc3ccc(OC)c(OC)c3
SMILES CACTVS 3.385 COc1ccc(CNC(=O)[CH](Cc2ccccc2)NC(=N)NC(=O)Cc3ccc(OC)c(OC)c3)cc1OC
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OC)CC(=O)NC(=N)NC(Cc2ccccc2)C(=O)NCc3ccc(c(c3)OC)OC
Canonical SMILES CACTVS 3.385 COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc3ccc(OC)c(OC)c3)cc1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\N[C@H](Cc1ccccc1)C(=O)NCc2ccc(c(c2)OC)OC)/NC(=O)Cc3ccc(c(c3)OC)OC

IUPAC InChI

InChI=1S/C29H34N4O6/c1-36-23-12-10-20(15-25(23)38-3)17-27(34)33-29(30)32-22(14-19-8-6-5-7-9-19)28(35)31-18-21-11-13-24(37-2)26(16-21)39-4/h5-13,15-16,22H,14,17-18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1

IUPAC InChI key

IZIUZEPBXLRZLW-JOCHJYFZSA-N
2RZ

wwPDB Information

Atom count

73 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-16

Last modified at

2014-08-08

Status

Released

Obsoleted

Not Assigned



2RZ : Atoms of Molecule

Total Number of Atoms: 73
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -0.239 6.314 0.102
2 C2 C C2 N Y N 0 -1.443 5.789 -0.327
3 C3 C C3 N Y N 0 -1.762 4.473 -0.049
4 C7 C C7 R N N 0 -0.723 1.35 -0.172
5 C9 C C9 N N N 0 -1.177 -0.067 0.071
6 C12 C C12 N Y N 0 0.328 4.207 1.087
7 C13 C C13 N N N 0 -2.934 -1.725 0.386
8 C14 C C14 N Y N 0 -4.439 -1.769 0.433
9 C15 C C15 N Y N 0 -5.16 -1.981 -0.729
10 C16 C C16 N Y N 0 -6.544 -2.022 -0.688
11 C21 C C21 N Y N 0 6.44 -1.249 1.557
12 C22 C C22 N Y N 0 6.489 -2.396 0.782
13 C24 C C24 N Y N 0 5.537 -1.183 -1.062
14 O28 O O28 N N N 0 6.082 -3.486 -1.299
15 C30 C C30 N N N 0 7.428 -3.511 2.661
16 C31 C C31 N N N 0 4.942 1.239 -0.857
17 C32 C C32 N N N 0 3.457 1.309 -0.613
18 C34 C C34 N Y N 0 -6.479 -1.636 1.684
19 C35 C C35 N Y N 0 -7.206 -1.849 0.524
20 C4 C C4 N Y N 0 -0.877 3.682 0.658
21 C5 C C5 N Y N 0 0.647 5.523 0.81
22 C6 C C6 N N N 0 -1.224 2.247 0.962
23 N8 N N8 N N N 0 0.741 1.393 -0.217
24 O10 O O10 N N N 0 -0.358 -0.953 0.193
25 N11 N N11 N N N 0 -2.492 -0.348 0.151
26 C17 C C17 N Y N 0 -5.097 -1.602 1.637
27 C18 C C18 N N N 0 1.378 2.396 -0.906
28 N19 N N19 N N N 0 0.687 3.367 -1.43
29 N20 N N20 N N N 0 2.753 2.375 -1.044
30 C23 C C23 N Y N 0 6.036 -2.363 -0.534
31 C25 C C25 N Y N 0 5.485 -0.043 -0.281
32 C26 C C26 N Y N 0 5.936 -0.076 1.026
33 O27 O O27 N N N 0 6.98 -3.551 1.305
34 C29 C C29 N N N 0 5.6 -3.378 -2.64
35 O33 O O33 N N N 0 2.895 0.407 -0.03
36 O36 O O36 N N N 0 -8.565 -1.882 0.568
37 O37 O O37 N N N 0 -7.253 -2.23 -1.829
38 C38 C C38 N N N 0 -6.507 -2.399 -3.035
39 C39 C C39 N N N 0 -9.177 -1.69 1.845
40 H1 H H1 N N N 0 0.012 7.341 -0.119
41 H2 H H2 N N N 0 -2.135 6.407 -0.88
42 H3 H H3 N N N 0 -2.704 4.063 -0.384
43 H4 H H4 N N N 0 -1.126 1.704 -1.121
44 H5 H H5 N N N 0 1.02 3.589 1.64
45 H6 H H6 N N N 0 -2.53 -2.079 1.335
46 H7 H H7 N N N 0 -2.576 -2.364 -0.421
47 H8 H H8 N N N 0 -4.643 -2.115 -1.668
48 H9 H H9 N N N 0 6.791 -1.272 2.578
49 H10 H H10 N N N 0 5.185 -1.155 -2.082
50 H11 H H11 N N N 0 8.232 -2.782 2.757
51 H12 H H12 N N N 0 6.599 -3.225 3.309
52 H13 H H13 N N N 0 7.793 -4.496 2.952
53 H14 H H14 N N N 0 5.136 1.267 -1.929
54 H15 H H15 N N N 0 5.429 2.088 -0.377
55 H16 H H16 N N N 0 -6.991 -1.501 2.625
56 H17 H H17 N N N 0 1.589 5.932 1.142
57 H18 H H18 N N N 0 -2.306 2.147 1.053
58 H19 H H19 N N N 0 -0.752 1.949 1.898
59 H20 H H20 N N N 0 1.26 0.712 0.24
60 H21 H H21 N N N 0 -3.147 0.361 0.052
61 H22 H H22 N N N 0 -4.531 -1.441 2.542
62 H23 H H23 N N N 0 1.141 4.112 -1.854
63 H24 H H24 N N N 0 3.211 3.126 -1.451
64 H25 H H25 N N N 0 5.894 0.816 1.632
65 H26 H H26 N N N 0 5.694 -4.343 -3.139
66 H27 H H27 N N N 0 4.553 -3.076 -2.626
67 H28 H H28 N N N 0 6.186 -2.632 -3.178
68 H29 H H29 N N N 0 -5.909 -1.507 -3.221
69 H30 H H30 N N N 0 -5.849 -3.263 -2.938
70 H31 H H31 N N N 0 -7.192 -2.557 -3.868
71 H32 H H32 N N N 0 -8.843 -2.47 2.53
72 H33 H H33 N N N 0 -8.895 -0.714 2.241
73 H34 H H34 N N N 0 -10.261 -1.739 1.74



2RZ : Chemical Bonds

Total Number of Bonds: 75
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 C3 C C doub 1.38 N Y
2 C2 C1 C C sing 1.38 N Y
3 C3 C4 C C sing 1.38 N Y
4 C1 C5 C C doub 1.38 N Y
5 N19 C18 N C doub 1.3 N N
6 N11 C13 N C sing 1.47 N N
7 N11 C9 N C sing 1.35 N N
8 C4 C6 C C sing 1.51 N N
9 C4 C12 C C doub 1.38 N Y
10 C5 C12 C C sing 1.38 N Y
11 C7 C6 C C sing 1.53 N N
12 C7 C9 C C sing 1.51 N N
13 C7 N8 C N sing 1.47 N N
14 C13 C14 C C sing 1.51 N N
15 C18 N8 C N sing 1.37 N N
16 C18 N20 C N sing 1.38 N N
17 C17 C14 C C doub 1.38 N Y
18 C17 C34 C C sing 1.38 N Y
19 C9 O10 C O doub 1.21 N N
20 C29 O28 C O sing 1.43 N N
21 C14 C15 C C sing 1.38 N Y
22 C34 C35 C C doub 1.39 N Y
23 N20 C32 N C sing 1.35 N N
24 C15 C16 C C doub 1.39 N Y
25 O28 C23 O C sing 1.36 N N
26 C35 C16 C C sing 1.39 N Y
27 C35 O36 C O sing 1.36 N N
28 C32 O33 C O doub 1.21 N N
29 C32 C31 C C sing 1.51 N N
30 C39 O36 C O sing 1.43 N N
31 C24 C23 C C doub 1.39 N Y
32 C24 C25 C C sing 1.38 N Y
33 C16 O37 C O sing 1.36 N N
34 C23 C22 C C sing 1.39 N Y
35 C31 C25 C C sing 1.51 N N
36 C25 C26 C C doub 1.38 N Y
37 O37 C38 O C sing 1.43 N N
38 C22 O27 C O sing 1.36 N N
39 C22 C21 C C doub 1.39 N Y
40 O27 C30 O C sing 1.43 N N
41 C26 C21 C C sing 1.38 N Y
42 C1 H1 C H sing 1.08 N N
43 C2 H2 C H sing 1.08 N N
44 C3 H3 C H sing 1.08 N N
45 C7 H4 C H sing 1.09 N N
46 C12 H5 C H sing 1.08 N N
47 C13 H6 C H sing 1.09 N N
48 C13 H7 C H sing 1.09 N N
49 C15 H8 C H sing 1.08 N N
50 C21 H9 C H sing 1.08 N N
51 C24 H10 C H sing 1.08 N N
52 C30 H11 C H sing 1.09 N N
53 C30 H12 C H sing 1.09 N N
54 C30 H13 C H sing 1.09 N N
55 C31 H14 C H sing 1.09 N N
56 C31 H15 C H sing 1.09 N N
57 C34 H16 C H sing 1.08 N N
58 C5 H17 C H sing 1.08 N N
59 C6 H18 C H sing 1.09 N N
60 C6 H19 C H sing 1.09 N N
61 N8 H20 N H sing 0.97 N N
62 N11 H21 N H sing 0.97 N N
63 C17 H22 C H sing 1.08 N N
64 N19 H23 N H sing 0.97 N N
65 N20 H24 N H sing 0.97 N N
66 C26 H25 C H sing 1.08 N N
67 C29 H26 C H sing 1.09 N N
68 C29 H27 C H sing 1.09 N N
69 C29 H28 C H sing 1.09 N N
70 C38 H29 C H sing 1.09 N N
71 C38 H30 C H sing 1.09 N N
72 C38 H31 C H sing 1.09 N N
73 C39 H32 C H sing 1.09 N N
74 C39 H33 C H sing 1.09 N N
75 C39 H34 C H sing 1.09 N N



2RZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2RZ 4od9 Open in New Window Bound ligand 2 1