Chemical Components in the PDB

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AUE : Summary

Code

AUE

One-letter code

X

Molecule name

6-(3-chlorophenyl)pteridine-2,4,7-triamine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(3-chlorophenyl)pteridine-2,4,7-triamine
OpenEye OEToolkits 2.0.4 6-(3-chlorophenyl)pteridine-2,4,7-triamine

Formula

C12 H10 Cl N7

Formal charge

0

Molecular weight

287.708 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Cl
SMILES CACTVS 3.385 Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Cl)c3
SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)Cl)c2c(nc3c(n2)c(nc(n3)N)N)N
Canonical SMILES CACTVS 3.385 Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)Cl)c2c(nc3c(n2)c(nc(n3)N)N)N

IUPAC InChI

InChI=1S/C12H10ClN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20)

IUPAC InChI key

ZWNKKZSRANLVEW-UHFFFAOYSA-N
AUE

wwPDB Information

Atom count

30 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-29

Last modified at

2016-04-08

Status

Released

Obsoleted

Not Assigned



AUE : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N01 N N1 N Y N 0 -3.942 1.453 -0.23
2 C02 C C1 N Y N 0 -4.499 0.305 0.144
3 N03 N N2 N Y N 0 -3.795 -0.789 0.372
4 C04 C C2 N Y N 0 -2.463 -0.783 0.233
5 C05 C C3 N Y N 0 -1.824 0.419 -0.164
6 C06 C C4 N Y N 0 -2.632 1.562 -0.395
7 N07 N N3 N Y N 0 -1.732 -1.879 0.459
8 C08 C C5 N Y N 0 -0.42 -1.832 0.312
9 C09 C C6 N Y N 0 0.213 -0.631 -0.084
10 N10 N N4 N Y N 0 -0.502 0.457 -0.312
11 C11 C C7 N Y N 0 1.686 -0.592 -0.246
12 C12 C C8 N Y N 0 2.345 -1.632 -0.902
13 C13 C C9 N Y N 0 3.717 -1.591 -1.049
14 C14 C C10 N Y N 0 4.438 -0.522 -0.549
15 C15 C C11 N Y N 0 3.789 0.513 0.104
16 C16 C C12 N Y N 0 2.416 0.486 0.252
17 N17 N N5 N N N 0 -2.067 2.759 -0.782
18 N18 N N6 N N N 0 -5.871 0.254 0.3
19 N19 N N7 N N N 0 0.338 -2.964 0.545
20 CL CL CL1 N N N 0 4.702 1.849 0.73
21 H1 H H1 N N N 0 1.784 -2.467 -1.293
22 H2 H H2 N N N 0 4.228 -2.395 -1.557
23 H3 H H3 N N N 0 5.511 -0.495 -0.666
24 H4 H H4 N N N 0 1.911 1.293 0.761
25 H5 H H5 N N N 0 -1.106 2.826 -0.9
26 H6 H H6 N N N 0 -2.63 3.533 -0.938
27 H7 H H7 N N N 0 -6.407 1.046 0.137
28 H8 H H8 N N N 0 -6.298 -0.573 0.572
29 H9 H H9 N N N 0 -0.098 -3.819 0.691
30 H10 H H10 N N N 0 1.306 -2.905 0.564



AUE : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL C15 CL C sing 1.74 N N
2 C15 C14 C C doub 1.39 N Y
3 C15 C16 C C sing 1.38 N Y
4 C14 C13 C C sing 1.38 N Y
5 C16 C11 C C doub 1.39 N Y
6 C13 C12 C C doub 1.38 N Y
7 C11 C12 C C sing 1.4 N Y
8 C11 C09 C C sing 1.48 N N
9 N19 C08 N C sing 1.38 N N
10 C09 C08 C C doub 1.41 N Y
11 C09 N10 C N sing 1.32 N Y
12 C08 N07 C N sing 1.32 N Y
13 N10 C05 N C doub 1.33 N Y
14 N07 C04 N C doub 1.34 N Y
15 C05 C04 C C sing 1.42 N Y
16 C05 C06 C C sing 1.42 N Y
17 N17 C06 N C sing 1.38 N N
18 C04 N03 C N sing 1.34 N Y
19 C06 N01 C N doub 1.32 N Y
20 N03 C02 N C doub 1.32 N Y
21 N01 C02 N C sing 1.33 N Y
22 C02 N18 C N sing 1.38 N N
23 C12 H1 C H sing 1.08 N N
24 C13 H2 C H sing 1.08 N N
25 C14 H3 C H sing 1.08 N N
26 C16 H4 C H sing 1.08 N N
27 N17 H5 N H sing 0.97 N N
28 N17 H6 N H sing 0.97 N N
29 N18 H7 N H sing 0.97 N N
30 N18 H8 N H sing 0.97 N N
31 N19 H9 N H sing 0.97 N N
32 N19 H10 N H sing 0.97 N N



AUE : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
AUE 5ih5 Open in New Window Bound ligand 1 1