Chemical Components in the PDB

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10L : Summary

Code

10L

One-letter code

X

Molecule name

1H-indazol-7-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 1H-indazol-7-amine
OpenEye OEToolkits 1.9.2 1H-indazol-7-amine

Formula

C7 H7 N3

Formal charge

0

Molecular weight

133.151 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2cc1cccc(c1n2)N
SMILES CACTVS 3.385 Nc1cccc2cn[nH]c12
SMILES OpenEye OEToolkits 1.9.2 c1cc2cn[nH]c2c(c1)N
Canonical SMILES CACTVS 3.385 Nc1cccc2cn[nH]c12
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2cn[nH]c2c(c1)N

IUPAC InChI

InChI=1S/C7H7N3/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,8H2,(H,9,10)

IUPAC InChI key

OTFFCAGPSWJBDK-UHFFFAOYSA-N
10L

wwPDB Information

Atom count

17 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-09

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



10L : Atoms of Molecule

Total Number of Atoms: 17
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 0.691 -0.845 -0.0010
2 C1' C C1' N Y N 0 2.105 -0.757 0.0
3 C2 C C2 N Y N 0 0.2 0.472 -0.0010
4 C3 C C3 N Y N 0 -1.181 0.694 -0.0020
5 C4 C C4 N Y N 0 -2.045 -0.384 0.0020
6 C5 C C5 N Y N 0 -1.553 -1.683 0.0020
7 C6 C C6 N Y N 0 -0.21 -1.92 -0.0030
8 H1' H H1' N N N 0 2.787 -1.594 0.0
9 H31N H H31N N N N 0 -1.074 2.753 0.0
10 H32N H H32N N N N 0 -2.641 2.149 -0.0060
11 H4 H H4 N N N 0 -3.112 -0.216 0.0070
12 H5 H H5 N N N 0 -2.241 -2.515 0.0050
13 H6 H H6 N N N 0 0.16 -2.934 -0.0030
14 H9 H H9 N N N 0 1.276 2.27 0.0010
15 N1' N N1' N Y N 0 2.444 0.5 0.0010
16 N3 N N3 N N N 0 -1.683 1.998 -0.0010
17 N9 N N9 N Y N 0 1.295 1.3 0.0010



10L : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N3 C3 N C sing 1.4 N N
2 C3 C2 C C sing 1.4 N Y
3 C3 C4 C C doub 1.38 N Y
4 C2 C1 C C doub 1.41 N Y
5 C2 N9 C N sing 1.37 N Y
6 C4 C5 C C sing 1.39 N Y
7 C5 C6 C C doub 1.36 N Y
8 C6 C1 C C sing 1.4 N Y
9 C1 C1' C C sing 1.42 N Y
10 C1' N1' C N doub 1.3 N Y
11 N1' N9 N N sing 1.4 N Y
12 N3 H31N N H sing 0.97 N N
13 N3 H32N N H sing 0.97 N N
14 C4 H4 C H sing 1.08 N N
15 N9 H9 N H sing 0.97 N N
16 C5 H5 C H sing 1.08 N N
17 C6 H6 C H sing 1.08 N N
18 C1' H1' C H sing 1.08 N N



10L : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
10L 4b6e Open in New Window Bound ligand 1 1