Chemical Components in the PDB

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BZE : Summary

Code

BZE

One-letter code

X

Molecule name

6-phenyl-1,3,5-triazine-2,4-diamine

Synonyms

BENZOGUANAMINE

Systematic names

ProgramVersionName
ACDLabs 12.01 6-phenyl-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits 1.7.6 6-phenyl-1,3,5-triazine-2,4-diamine

Formula

C9 H9 N5

Formal charge

0

Molecular weight

187.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(nc(nc1c2ccccc2)N)N
SMILES CACTVS 3.370 Nc1nc(N)nc(n1)c2ccccc2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2nc(nc(n2)N)N
Canonical SMILES CACTVS 3.370 Nc1nc(N)nc(n1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2nc(nc(n2)N)N

IUPAC InChI

InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)

IUPAC InChI key

GZVHEAJQGPRDLQ-UHFFFAOYSA-N
BZE

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-10

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned



BZE : Atoms of Molecule

Total Number of Atoms: 23
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N13 N N13 N N N 0 -2.861 2.346 0.0010
2 C8 C C8 N Y N 0 -2.171 1.151 0.0010
3 N11 N N11 N Y N 0 -2.835 0.0 -0.0010
4 C7 C C7 N Y N 0 -2.171 -1.151 -0.0010
5 N12 N N12 N N N 0 -2.861 -2.346 -0.0040
6 N3 N N3 N Y N 0 -0.841 -1.152 0.0020
7 N4 N N4 N Y N 0 -0.841 1.152 -0.0010
8 C1 C C1 N Y N 0 -0.176 0.0 0.0040
9 C2 C C2 N Y N 0 1.307 0.0 0.0020
10 C6 C C6 N Y N 0 2.006 1.206 0.0
11 C10 C C10 N Y N 0 3.386 1.199 -0.0030
12 C14 C C14 N Y N 0 4.075 0.0 -0.0030
13 C9 C C9 N Y N 0 3.386 -1.199 -0.0010
14 C5 C C5 N Y N 0 2.006 -1.206 0.0070
15 H1 H H1 N N N 0 -2.376 3.186 -0.0010
16 H2 H H2 N N N 0 -3.831 2.346 -0.0010
17 H3 H H3 N N N 0 -3.831 -2.346 -0.0060
18 H4 H H4 N N N 0 -2.376 -3.186 -0.0040
19 H5 H H5 N N N 0 1.469 2.143 -0.0010
20 H6 H H6 N N N 0 3.929 2.133 -0.0050
21 H7 H H7 N N N 0 5.155 0.0 -0.0050
22 H8 H H8 N N N 0 3.929 -2.133 -0.0020
23 H9 H H9 N N N 0 1.469 -2.143 0.013



BZE : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C6 C10 C C doub 1.380021 N Y
2 C6 C2 C C sing 1.3939301 N Y
3 C10 C14 C C sing 1.3828673 N Y
4 N13 C8 N C sing 1.3799003 N N
5 C8 N4 C N doub 1.3300018 N Y
6 C8 N11 C N sing 1.3287969 N Y
7 N4 C1 N C sing 1.3301706 N Y
8 N11 C7 N C doub 1.3287953 N Y
9 C1 C2 C C sing 1.4830014 N N
10 C1 N3 C N doub 1.3301628 N Y
11 C2 C5 C C doub 1.3939376 N Y
12 C14 C9 C C doub 1.3828688 N Y
13 C7 N3 C N sing 1.3300037 N Y
14 C7 N12 C N sing 1.3799037 N N
15 C5 C9 C C sing 1.3800409 N Y
16 N13 H1 N H sing 0.9699634 N N
17 N13 H2 N H sing 0.97000206 N N
18 N12 H3 N H sing 0.97000206 N N
19 N12 H4 N H sing 0.96996135 N N
20 C6 H5 C H sing 1.0799718 N N
21 C10 H6 C H sing 1.0803745 N N
22 C14 H7 C H sing 1.0800018 N N
23 C9 H8 C H sing 1.080373 N N
24 C5 H9 C H sing 1.079988 N N



BZE : Used in PDB Entries

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