Chemical Components in the PDB

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I25 : Summary

Code

I25

One-letter code

X

Molecule name

(2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYLPHENYL}ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-[(4-carbamimidoylphenyl)amino]{3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl}ethanoic acid
OpenEye OEToolkits 1.5.0 (2R)-2-[(4-carbamimidoylphenyl)amino]-2-[3-(3-dimethylamino-2,2-dimethyl-propoxy)-5-ethyl-phenyl]ethanoic acid

Formula

C24 H34 N4 O3

Formal charge

0

Molecular weight

426.552 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(c1cc(OCC(C)(C)CN(C)C)cc(c1)CC)Nc2ccc(C(=[N@H])N)cc2
SMILES CACTVS 3.341 CCc1cc(OCC(C)(C)CN(C)C)cc(c1)[CH](Nc2ccc(cc2)C(N)=N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc(cc1)NC(c2cc(cc(c2)OCC(C)(C)CN(C)C)CC)C(=O)O)N
Canonical SMILES CACTVS 3.341 CCc1cc(OCC(C)(C)CN(C)C)cc(c1)[C@@H](Nc2ccc(cc2)C(N)=N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/c1ccc(cc1)N[C@H](c2cc(cc(c2)OCC(C)(C)CN(C)C)CC)C(=O)O)\N

IUPAC InChI

InChI=1S/C24H34N4O3/c1-6-16-11-18(13-20(12-16)31-15-24(2,3)14-28(4)5)21(23(29)30)27-19-9-7-17(8-10-19)22(25)26/h7-13,21,27H,6,14-15H2,1-5H3,(H3,25,26)(H,29,30)/t21-/m1/s1

IUPAC InChI key

VVVFEPKRHINSIE-OAQYLSRUSA-N
I25

wwPDB Information

Atom count

65 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



I25 : Atoms of Molecule

Total Number of Atoms: 65
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O17 O O17 N N N 0 1.377 2.515 -2.353
2 C15 C C15 N N N 0 1.789 1.329 -1.878
3 O16 O O16 N N N 0 2.228 0.495 -2.633
4 C13 C C13 R N N 0 1.702 1.037 -0.402
5 N14 N N14 N N N 0 2.209 -0.312 -0.14
6 C1 C C1 N Y N 0 3.574 -0.522 0.035
7 C6 C C6 N Y N 0 4.054 -1.804 0.283
8 C4 C C4 N Y N 0 5.404 -2.014 0.456
9 C3 C C3 N Y N 0 6.292 -0.938 0.382
10 C18 C C18 N N N 0 7.742 -1.161 0.567
11 N20 N N20 N N N 0 8.193 -2.362 0.799
12 N19 N N19 N N N 0 8.617 -0.098 0.493
13 C5 C C5 N Y N 0 5.807 0.347 0.132
14 C2 C C2 N Y N 0 4.457 0.551 -0.046
15 C11 C C11 N Y N 0 0.266 1.13 0.045
16 C8 C C8 N Y N 0 -0.596 0.074 -0.179
17 C9 C C9 N Y N 0 -0.186 2.269 0.684
18 C10 C C10 N Y N 0 -1.503 2.358 1.096
19 C21 C C21 N N N 0 -1.993 3.601 1.792
20 C22 C C22 N N N 0 -2.518 4.594 0.753
21 C12 C C12 N Y N 0 -2.371 1.307 0.869
22 C7 C C7 N Y N 0 -1.918 0.16 0.233
23 O23 O O23 N N N 0 -2.769 -0.877 0.013
24 C24 C C24 N N N 0 -4.115 -0.719 0.464
25 C25 C C25 N N N 0 -4.916 -1.979 0.131
26 C26 C C26 N N N 0 -4.908 -2.203 -1.383
27 C27 C C27 N N N 0 -4.283 -3.184 0.828
28 C28 C C28 N N N 0 -6.358 -1.809 0.613
29 N29 N N29 N N N 0 -6.98 -0.679 -0.09
30 C31 C C31 N N N 0 -7.555 -1.109 -1.372
31 C30 C C30 N N N 0 -7.995 -0.03 0.751
32 H17 H H17 N N N 0 1.452 2.655 -3.306
33 H13 H H13 N N N 0 2.301 1.763 0.148
34 H14 H H14 N N N 0 1.593 -1.06 -0.088
35 H6 H H6 N N N 0 3.367 -2.635 0.341
36 H2 H H2 N N N 0 4.082 1.544 -0.243
37 H4 H H4 N N N 0 5.776 -3.009 0.649
38 H5 H H5 N N N 0 6.492 1.181 0.075
39 H20 H H20 N N N 0 9.144 -2.507 0.92
40 H191 H 1H19 N N N 0 8.281 0.795 0.32
41 H192 H 2H19 N N N 0 9.568 -0.244 0.614
42 H8 H H8 N N N 0 -0.242 -0.818 -0.675
43 H9 H H9 N N N 0 0.491 3.092 0.863
44 H211 H 1H21 N N N 0 -2.795 3.34 2.482
45 H212 H 2H21 N N N 0 -1.171 4.056 2.345
46 H12 H H12 N N N 0 -3.4 1.377 1.191
47 H221 H 1H22 N N N 0 -1.717 4.856 0.062
48 H222 H 2H22 N N N 0 -3.34 4.14 0.2
49 H223 H 3H22 N N N 0 -2.872 5.494 1.256
50 H241 H 1H24 N N N 0 -4.121 -0.559 1.542
51 H242 H 2H24 N N N 0 -4.566 0.14 -0.034
52 H261 H 1H26 N N N 0 -3.9 -2.462 -1.706
53 H262 H 2H26 N N N 0 -5.59 -3.016 -1.633
54 H263 H 3H26 N N N 0 -5.229 -1.292 -1.887
55 H271 H 1H27 N N N 0 -4.366 -3.064 1.909
56 H282 H 2H28 N N N 0 -6.362 -1.616 1.686
57 H272 H 2H27 N N N 0 -4.801 -4.094 0.523
58 H273 H 3H27 N N N 0 -3.232 -3.254 0.551
59 H281 H 1H28 N N N 0 -6.92 -2.72 0.406
60 H311 H 1H31 N N N 0 -8.39 -1.785 -1.187
61 H312 H 2H31 N N N 0 -7.908 -0.237 -1.922
62 H313 H 3H31 N N N 0 -6.793 -1.624 -1.957
63 H301 H 1H30 N N N 0 -7.528 0.34 1.663
64 H302 H 2H30 N N N 0 -8.439 0.803 0.206
65 H303 H 3H30 N N N 0 -8.77 -0.752 1.007



I25 : Chemical Bonds

Total Number of Bonds: 66
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O17 C15 O C sing 1.34 N N
2 O17 H17 O H sing 0.97 N N
3 C15 O16 C O doub 1.21 N N
4 C15 C13 C C sing 1.51 N N
5 C13 N14 C N sing 1.46 N N
6 C13 C11 C C sing 1.51 N N
7 C13 H13 C H sing 1.09 N N
8 N14 C1 N C sing 1.39 N N
9 N14 H14 N H sing 0.97 N N
10 C1 C6 C C sing 1.39 N Y
11 C1 C2 C C doub 1.39 N Y
12 C6 C4 C C doub 1.38 N Y
13 C6 H6 C H sing 1.08 N N
14 C4 C3 C C sing 1.4 N Y
15 C4 H4 C H sing 1.08 N N
16 C3 C18 C C sing 1.48 N N
17 C3 C5 C C doub 1.4 N Y
18 C18 N20 C N doub 1.3 N N
19 C18 N19 C N sing 1.38 N N
20 N20 H20 N H sing 0.97 N N
21 N19 H191 N H sing 0.97 N N
22 N19 H192 N H sing 0.97 N N
23 C5 C2 C C sing 1.38 N Y
24 C5 H5 C H sing 1.08 N N
25 C2 H2 C H sing 1.08 N N
26 C11 C8 C C sing 1.38 N Y
27 C11 C9 C C doub 1.38 N Y
28 C8 C7 C C doub 1.39 N Y
29 C8 H8 C H sing 1.08 N N
30 C9 C10 C C sing 1.38 N Y
31 C9 H9 C H sing 1.08 N N
32 C10 C21 C C sing 1.51 N N
33 C10 C12 C C doub 1.38 N Y
34 C21 C22 C C sing 1.53 N N
35 C21 H211 C H sing 1.09 N N
36 C21 H212 C H sing 1.09 N N
37 C22 H221 C H sing 1.09 N N
38 C22 H222 C H sing 1.09 N N
39 C22 H223 C H sing 1.09 N N
40 C12 C7 C C sing 1.39 N Y
41 C12 H12 C H sing 1.08 N N
42 C7 O23 C O sing 1.36 N N
43 O23 C24 O C sing 1.43 N N
44 C24 C25 C C sing 1.53 N N
45 C24 H241 C H sing 1.09 N N
46 C24 H242 C H sing 1.09 N N
47 C25 C26 C C sing 1.53 N N
48 C25 C27 C C sing 1.53 N N
49 C25 C28 C C sing 1.53 N N
50 C26 H261 C H sing 1.09 N N
51 C26 H262 C H sing 1.09 N N
52 C26 H263 C H sing 1.09 N N
53 C27 H271 C H sing 1.09 N N
54 C27 H272 C H sing 1.09 N N
55 C27 H273 C H sing 1.09 N N
56 C28 N29 C N sing 1.47 N N
57 C28 H281 C H sing 1.09 N N
58 C28 H282 C H sing 1.09 N N
59 N29 C31 N C sing 1.47 N N
60 N29 C30 N C sing 1.47 N N
61 C31 H311 C H sing 1.09 N N
62 C31 H312 C H sing 1.09 N N
63 C31 H313 C H sing 1.09 N N
64 C30 H301 C H sing 1.09 N N
65 C30 H302 C H sing 1.09 N N
66 C30 H303 C H sing 1.09 N N



I25 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
I25 2v3h Open in New Window Bound ligand 1 1