Chemical Components in the PDB

pdbe.org/chem
spacer

I41 : Summary

Code

I41

One-letter code

X

Molecule name

2-[[2-[[(2S)-3-(3H-IMIDAZOL-4-YL)-1-METHOXY-1-OXO-PROPAN-2-YL]AMINO]-2-OXO-ETHYL]-(PHENYLMETHYL)AMINO]ETHANOIC ACID

Synonyms

COMPOUND 41367

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 2-[[2-[[(2S)-3-(3H-imidazol-4-yl)-1-methoxy-1-oxo-propan-2-yl]amino]-2-oxo-ethyl]-(phenylmethyl)amino]ethanoic acid

Formula

C18 H22 N4 O5

Formal charge

0

Molecular weight

374.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 COC(=O)[CH](Cc1[nH]cnc1)NC(=O)CN(CC(O)=O)Cc2ccccc2
SMILES OpenEye OEToolkits 1.6.1 COC(=O)C(Cc1cnc[nH]1)NC(=O)CN(Cc2ccccc2)CC(=O)O
Canonical SMILES CACTVS 3.352 COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CC(O)=O)Cc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.6.1 COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@](Cc2ccccc2)CC(=O)O

IUPAC InChI

InChI=1S/C18H22N4O5/c1-27-18(26)15(7-14-8-19-12-20-14)21-16(23)10-22(11-17(24)25)9-13-5-3-2-4-6-13/h2-6,8,12,15H,7,9-11H2,1H3,(H,19,20)(H,21,23)(H,24,25)/t15-/m0/s1

IUPAC InChI key

VJXRDRMNYWCCEG-HNNXBMFYSA-N
I41

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-28

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



I41 : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O04 O O04 N N N 0 2.431 2.644 -0.106
2 C03 C C03 N N N 0 3.159 1.879 0.479
3 O02 O O02 N N N 0 4.136 2.353 1.268
4 C01 C C01 N N N 0 4.259 3.796 1.37
5 C05 C C05 S N N 0 2.967 0.391 0.33
6 C06 C C06 N N N 0 4.238 -0.231 -0.25
7 C07 C C07 N Y N 0 4.092 -1.731 -0.286
8 C08 C C08 N Y N 0 3.508 -2.458 -1.258
9 N09 N N09 N Y N 0 3.586 -3.751 -0.911
10 C10 C C10 N Y N 0 4.195 -3.853 0.238
11 N11 N N11 N Y N 0 4.533 -2.616 0.661
12 N12 N N12 N N N 0 1.841 0.133 -0.571
13 C13 C C13 N N N 0 0.582 0.117 -0.09
14 O14 O O14 N N N 0 0.382 0.316 1.089
15 C15 C C15 N N N 0 -0.576 -0.149 -1.017
16 N16 N N16 N N N 0 -1.831 -0.114 -0.255
17 C17 C C17 N N N 0 -2.097 1.237 0.258
18 C18 C C18 N N N 0 -2.322 2.178 -0.897
19 O19 O O19 N N N 0 -2.636 3.462 -0.665
20 O20 O O20 N N N 0 -2.22 1.776 -2.032
21 C21 C C21 N N N 0 -2.954 -0.599 -1.068
22 C22 C C22 N Y N 0 -4.12 -0.927 -0.17
23 C23 C C23 N Y N 0 -5.122 0.0040 0.029
24 C24 C C24 N Y N 0 -6.191 -0.296 0.852
25 C25 C C25 N Y N 0 -6.257 -1.528 1.476
26 C26 C C26 N Y N 0 -5.255 -2.459 1.276
27 C27 C C27 N Y N 0 -4.189 -2.16 0.45
28 H05 H H05 N N N 0 2.76 -0.048 1.305
29 H011 H H011 N N N 0 4.451 4.215 0.382
30 H012 H H012 N N N 0 3.333 4.213 1.768
31 H013 H H013 N N N 0 5.085 4.045 2.036
32 H061 H H061 N N N 0 4.397 0.142 -1.262
33 H062 H H062 N N N 0 5.091 0.036 0.373
34 H12 H H12 N N N 0 2.002 -0.027 -1.515
35 H08 H H08 N N N 0 3.057 -2.068 -2.158
36 H11 H H11 N N N 0 4.999 -2.395 1.482
37 H10 H H10 N N N 0 4.399 -4.775 0.762
38 H151 H H151 N N N 0 -0.601 0.614 -1.795
39 H152 H H152 N N N 0 -0.456 -1.131 -1.475
40 H171 H H171 N N N 0 -2.986 1.217 0.889
41 H172 H H172 N N N 0 -1.244 1.578 0.844
42 H211 H H211 N N N 0 -3.249 0.174 -1.778
43 H212 H H212 N N N 0 -2.65 -1.494 -1.61
44 H19 H H19 N N N 0 -2.77 4.028 -1.438
45 H23 H H23 N N N 0 -5.07 0.966 -0.459
46 H27 H H27 N N N 0 -3.408 -2.889 0.291
47 H24 H H24 N N N 0 -6.973 0.431 1.008
48 H25 H H25 N N N 0 -7.092 -1.763 2.12
49 H26 H H26 N N N 0 -5.307 -3.421 1.764



I41 : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O04 C03 O C doub 1.21 N N
2 C03 O02 C O sing 1.34 N N
3 C03 C05 C C sing 1.51 N N
4 O02 C01 O C sing 1.45 N N
5 C05 C06 C C sing 1.53 N N
6 C05 N12 C N sing 1.47 N N
7 C06 C07 C C sing 1.51 N N
8 C07 C08 C C doub 1.35 N Y
9 C07 N11 C N sing 1.37 N Y
10 C08 N09 C N sing 1.34 N Y
11 N09 C10 N C doub 1.3 N Y
12 C10 N11 C N sing 1.35 N Y
13 N12 C13 N C sing 1.35 N N
14 C13 O14 C O doub 1.21 N N
15 C13 C15 C C sing 1.51 N N
16 C15 N16 C N sing 1.47 N N
17 N16 C17 N C sing 1.47 N N
18 N16 C21 N C sing 1.47 N N
19 C17 C18 C C sing 1.51 N N
20 C18 O19 C O sing 1.34 N N
21 C18 O20 C O doub 1.21 N N
22 C21 C22 C C sing 1.51 N N
23 C22 C23 C C sing 1.38 N Y
24 C22 C27 C C doub 1.38 N Y
25 C23 C24 C C doub 1.38 N Y
26 C24 C25 C C sing 1.38 N Y
27 C25 C26 C C doub 1.38 N Y
28 C26 C27 C C sing 1.38 N Y
29 C05 H05 C H sing 1.09 N N
30 C01 H011 C H sing 1.09 N N
31 C01 H012 C H sing 1.09 N N
32 C01 H013 C H sing 1.09 N N
33 C06 H061 C H sing 1.09 N N
34 C06 H062 C H sing 1.09 N N
35 N12 H12 N H sing 0.97 N N
36 C08 H08 C H sing 1.08 N N
37 N11 H11 N H sing 0.97 N N
38 C10 H10 C H sing 1.08 N N
39 C15 H151 C H sing 1.09 N N
40 C15 H152 C H sing 1.09 N N
41 C17 H171 C H sing 1.09 N N
42 C17 H172 C H sing 1.09 N N
43 C21 H211 C H sing 1.09 N N
44 C21 H212 C H sing 1.09 N N
45 O19 H19 O H sing 0.97 N N
46 C23 H23 C H sing 1.08 N N
47 C27 H27 C H sing 1.08 N N
48 C24 H24 C H sing 1.08 N N
49 C25 H25 C H sing 1.08 N N
50 C26 H26 C H sing 1.08 N N



I41 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
I41 2ypu Open in New Window Bound ligand 2 1
I41 4dtt Open in New Window Bound ligand 4 1