Chemical Components in the PDB

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RL5 : Summary

Code

RL5

One-letter code

X

Molecule name

1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-carboxylic acid
OpenEye OEToolkits 2.0.7 1-[2-[[2-(ethylamino)-1,3-thiazol-5-yl]carbonylamino]ethyl]imidazole-4-carboxylic acid

Formula

C12 H15 N5 O3 S

Formal charge

0

Molecular weight

309.344 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCNc1ncc(s1)C(=O)NCCn1cc(nc1)C(=O)O
SMILES CACTVS 3.385 CCNc1sc(cn1)C(=O)NCCn2cnc(c2)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCNc1ncc(s1)C(=O)NCCn2cc(nc2)C(=O)O
Canonical SMILES CACTVS 3.385 CCNc1sc(cn1)C(=O)NCCn2cnc(c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNc1ncc(s1)C(=O)NCCn2cc(nc2)C(=O)O

IUPAC InChI

InChI=1S/C12H15N5O3S/c1-2-13-12-15-5-9(21-12)10(18)14-3-4-17-6-8(11(19)20)16-7-17/h5-7H,2-4H2,1H3,(H,13,15)(H,14,18)(H,19,20)

IUPAC InChI key

XUTVGWPXCMPLPZ-UHFFFAOYSA-N
RL5

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-23

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned



RL5 : Atoms of Molecule

Total Number of Atoms: 36
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C18 C C1 N Y N 0 -4.244 -0.491 -0.573
2 C17 C C2 N Y N 0 -5.47 -0.254 -0.024
3 C15 C C3 N Y N 0 -4.09 -0.574 1.611
4 C13 C C4 N N N 0 -1.954 -0.981 0.341
5 C12 C C5 N N N 0 -1.167 0.331 0.335
6 C19 C C6 N N N 0 -6.715 0.018 -0.761
7 C01 C C7 N N N 0 8.468 -1.15 -0.408
8 C02 C C8 N N N 0 7.328 -0.136 -0.291
9 C04 C C9 N Y N 0 4.872 -0.137 -0.107
10 C06 C C10 N Y N 0 3.594 1.684 0.045
11 C07 C C11 N Y N 0 2.586 0.761 0.082
12 C09 C C12 N N N 0 1.157 1.051 0.196
13 N03 N N1 N N N 0 6.049 -0.846 -0.218
14 N05 N N2 N Y N 0 4.79 1.162 -0.06
15 N11 N N3 N N N 0 0.264 0.041 0.221
16 N14 N N4 N Y N 0 -3.386 -0.691 0.455
17 N16 N N5 N Y N 0 -5.333 -0.314 1.326
18 O10 O O1 N N N 0 0.773 2.204 0.267
19 O20 O O2 N N N 0 -7.863 0.236 -0.088
20 O21 O O3 N N N 0 -6.709 0.045 -1.976
21 S08 S S1 N Y N 0 3.316 -0.839 -0.02
22 H181 H H1 N N N 0 -4.004 -0.519 -1.625
23 H151 H H2 N N N 0 -3.684 -0.681 2.606
24 H131 H H3 N N N 0 -1.766 -1.522 -0.586
25 H132 H H4 N N N 0 -1.638 -1.59 1.188
26 H121 H H5 N N N 0 -1.483 0.94 -0.512
27 H122 H H6 N N N 0 -1.355 0.872 1.262
28 H011 H H7 N N N 0 8.332 -1.747 -1.31
29 H012 H H8 N N N 0 9.42 -0.621 -0.463
30 H013 H H9 N N N 0 8.465 -1.803 0.464
31 H021 H H10 N N N 0 7.464 0.461 0.61
32 H022 H H11 N N N 0 7.331 0.517 -1.164
33 H061 H H12 N N N 0 3.419 2.748 0.091
34 H031 H H13 N N N 0 6.03 -1.816 -0.247
35 H111 H H14 N N N 0 0.57 -0.878 0.164
36 H1 H H15 N N N 0 -8.655 0.41 -0.615



RL5 : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O21 C19 O C doub 1.22 N N
2 C19 O20 C O sing 1.35 N N
3 C19 C17 C C sing 1.47 N N
4 C18 C17 C C doub 1.36 N Y
5 C18 N14 C N sing 1.35 N Y
6 C17 N16 C N sing 1.36 N Y
7 N14 C13 N C sing 1.47 N N
8 N14 C15 N C sing 1.36 N Y
9 C13 C12 C C sing 1.53 N N
10 O10 C09 O C doub 1.22 N N
11 N16 C15 N C doub 1.3 N Y
12 C12 N11 C N sing 1.46 N N
13 C09 N11 C N sing 1.35 N N
14 C09 C07 C C sing 1.46 N N
15 S08 C07 S C sing 1.76 N Y
16 S08 C04 S C sing 1.71 N Y
17 C07 C06 C C doub 1.37 N Y
18 C06 N05 C N sing 1.31 N Y
19 C04 N05 C N doub 1.3 N Y
20 C04 N03 C N sing 1.38 N N
21 N03 C02 N C sing 1.46 N N
22 C02 C01 C C sing 1.53 N N
23 C18 H181 C H sing 1.08 N N
24 C15 H151 C H sing 1.08 N N
25 C13 H131 C H sing 1.09 N N
26 C13 H132 C H sing 1.09 N N
27 C12 H121 C H sing 1.09 N N
28 C12 H122 C H sing 1.09 N N
29 C01 H011 C H sing 1.09 N N
30 C01 H012 C H sing 1.09 N N
31 C01 H013 C H sing 1.09 N N
32 C02 H021 C H sing 1.09 N N
33 C02 H022 C H sing 1.09 N N
34 C06 H061 C H sing 1.08 N N
35 N03 H031 N H sing 0.97 N N
36 N11 H111 N H sing 0.97 N N
37 O20 H1 O H sing 0.97 N N



RL5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
RL5 5ss6 Open in New Window Bound ligand 1 1