Chemical Components in the PDB

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LIH : Summary

Code

LIH

One-letter code

X

Molecule name

6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.0 5-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[3,2-e]pyrimidine-2,4-diamine

Formula

C18 H17 N7

Formal charge

0

Molecular weight

331.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1cc(c(c2c1nc(nc2N)N)C)CNc4c3cccnc3ccc4
SMILES CACTVS 3.341 Cc1c(CNc2cccc3ncccc23)cnc4nc(N)nc(N)c14
SMILES OpenEye OEToolkits 1.5.0 Cc1c(cnc2c1c(nc(n2)N)N)CNc3cccc4c3cccn4
Canonical SMILES CACTVS 3.341 Cc1c(CNc2cccc3ncccc23)cnc4nc(N)nc(N)c14
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(cnc2c1c(nc(n2)N)N)CNc3cccc4c3cccn4

IUPAC InChI

InChI=1S/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)

IUPAC InChI key

KMSATRJZEXNGDP-UHFFFAOYSA-N
LIH

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-01-07

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



LIH : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4A C C4A N Y N 0 0.039 -0.31 -2.925
2 C4 C C4 N Y N 0 -0.892 -1.044 -3.699
3 C2 C C2 N Y N 0 -0.552 0.445 -5.437
4 C8A C C8A N Y N 0 0.646 0.833 -3.501
5 C5 C C5 N Y N 0 0.364 -0.67 -1.612
6 C6 C C6 N Y N 0 1.273 0.102 -0.938
7 C7 C C7 N Y N 0 1.837 1.209 -1.561
8 C5A C C5A N N N 0 -0.262 -1.876 -0.961
9 C5' C C5' N Y N 0 0.702 -0.104 2.751
10 C6' C C6' N Y N 0 1.862 -0.652 3.26
11 C7' C C7' N Y N 0 2.003 -0.869 4.627
12 C8' C C8' N Y N 0 1.006 -0.549 5.498
13 C9 C C9 N N N 0 1.66 -0.247 0.474
14 C4' C C4' N Y N 0 -1.544 0.795 3.16
15 C4X C C4A' N Y N 0 -0.342 0.241 3.633
16 C8X C C8A' N Y N 0 -0.19 0.01 5.023
17 C2' C C2' N Y N 0 -2.302 0.853 5.425
18 C3' C C3' N Y N 0 -2.516 1.099 4.071
19 N3 N N3 N Y N 0 -1.147 -0.631 -4.933
20 N1 N N1 N Y N 0 0.319 1.166 -4.758
21 N8 N N8 N Y N 0 1.524 1.544 -2.793
22 N1' N N1' N Y N 0 -1.181 0.33 5.862
23 N10 N N10 N N N 0 0.568 0.109 1.383
24 N4 N N4 N N N 0 -1.514 -2.161 -3.185
25 N2 N N2 N N N 0 -0.86 0.826 -6.729
26 H71 H 1H7 N N N 0 2.552 1.809 -1.018
27 H5A1 H 1H5A N N N 0 -1.241 -1.607 -0.565
28 H5A2 H 2H5A N N N 0 -0.374 -2.67 -1.699
29 H5A3 H 3H5A N N N 0 0.375 -2.223 -0.149
30 H6'1 H 1H6' N N N 0 2.668 -0.916 2.591
31 H7'1 H 1H7' N N N 0 2.919 -1.299 5.003
32 H8'1 H 1H8' N N N 0 1.137 -0.727 6.555
33 H91 H 1H9 N N N 0 1.856 -1.317 0.543
34 H92 H 2H9 N N N 0 2.558 0.304 0.752
35 H4'1 H 1H4' N N N 0 -1.693 0.979 2.107
36 H2'1 H 1H2' N N N 0 -3.079 1.098 6.134
37 H3'1 H 1H3' N N N 0 -3.45 1.53 3.742
38 H101 H 1H10 N N N 0 -0.249 0.494 1.03
39 H41 H 1H4 N N N 0 -1.655 -2.939 -3.747
40 H42 H 2H4 N N N 0 -1.81 -2.169 -2.262
41 H21 H 1H2 N N N 0 -1.498 0.311 -7.248
42 H22 H 2H2 N N N 0 -0.437 1.608 -7.118



LIH : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C4A C4 C C doub 1.42 N Y
2 C4A C8A C C sing 1.42 N Y
3 C4A C5 C C sing 1.4 N Y
4 C4 N3 C N sing 1.33 N Y
5 C4 N4 C N sing 1.38 N N
6 C2 N3 C N doub 1.33 N Y
7 C2 N1 C N sing 1.32 N Y
8 C2 N2 C N sing 1.38 N N
9 C8A N1 C N doub 1.34 N Y
10 C8A N8 C N sing 1.33 N Y
11 C5 C6 C C doub 1.37 N Y
12 C5 C5A C C sing 1.51 N N
13 C6 C7 C C sing 1.39 N Y
14 C6 C9 C C sing 1.51 N N
15 C7 N8 C N doub 1.31 N Y
16 C7 H71 C H sing 1.08 N N
17 C5A H5A1 C H sing 1.09 N N
18 C5A H5A2 C H sing 1.09 N N
19 C5A H5A3 C H sing 1.09 N N
20 C5' C6' C C doub 1.38 N Y
21 C5' C4X C C sing 1.41 N Y
22 C5' N10 C N sing 1.39 N N
23 C6' C7' C C sing 1.39 N Y
24 C6' H6'1 C H sing 1.08 N N
25 C7' C8' C C doub 1.36 N Y
26 C7' H7'1 C H sing 1.08 N N
27 C8' C8X C C sing 1.4 N Y
28 C8' H8'1 C H sing 1.08 N N
29 C9 N10 C N sing 1.46 N N
30 C9 H91 C H sing 1.09 N N
31 C9 H92 C H sing 1.09 N N
32 C4' C4X C C doub 1.41 N Y
33 C4' C3' C C sing 1.37 N Y
34 C4' H4'1 C H sing 1.08 N N
35 C4X C8X C C sing 1.42 N Y
36 C8X N1' C N doub 1.34 N Y
37 C2' C3' C C doub 1.39 N Y
38 C2' N1' C N sing 1.31 N Y
39 C2' H2'1 C H sing 1.08 N N
40 C3' H3'1 C H sing 1.08 N N
41 N10 H101 N H sing 0.97 N N
42 N4 H41 N H sing 0.97 N N
43 N4 H42 N H sing 0.97 N N
44 N2 H21 N H sing 0.97 N N
45 N2 H22 N H sing 0.97 N N



LIH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
LIH 1kms Open in New Window Bound ligand 1 1