Chemical Components in the PDB

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C29 : Summary

Code

C29

One-letter code

X

Molecule name

4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
OpenEye OEToolkits 1.7.6 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid

Formula

C10 H11 N O3

Formal charge

0

Molecular weight

193.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2ccc1c(OCCN1C)c2
SMILES CACTVS 3.370 CN1CCOc2cc(ccc12)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CN1CCOc2c1ccc(c2)C(=O)O
Canonical SMILES CACTVS 3.370 CN1CCOc2cc(ccc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1CCOc2c1ccc(c2)C(=O)O

IUPAC InChI

InChI=1S/C10H11NO3/c1-11-4-5-14-9-6-7(10(12)13)2-3-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13)

IUPAC InChI key

XWYHWMDBIRZPFG-UHFFFAOYSA-N
C29

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-25

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned



C29 : Atoms of Molecule

Total Number of Atoms: 25
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 -0.589 -0.792 0.015
2 C10 C C10 N N N 0 -2.786 2.036 -0.389
3 C11 C C11 N Y N 0 1.157 1.371 0.167
4 C12 C C12 N N N 0 3.113 -0.152 -0.054
5 C2 C C2 N Y N 0 -1.085 0.501 0.168
6 C3 C C3 N Y N 0 0.775 -1.005 -0.058
7 C6 C C6 N Y N 0 -0.2 1.578 0.241
8 C7 C C7 N Y N 0 1.659 0.075 0.018
9 C8 C C8 N N N 0 -2.782 -1.656 0.323
10 C9 C C9 N N N 0 -3.256 -0.336 -0.299
11 H1 H H1 N N N 0 4.907 0.694 -0.036
12 H10 H H10 N N N 0 -2.845 -1.594 1.41
13 H11 H H11 N N N 0 -4.307 -0.174 -0.059
14 H2 H H2 N N N 0 1.159 -2.009 -0.174
15 H3 H H3 N N N 0 -3.402 -2.477 -0.037
16 H4 H H4 N N N 0 -3.128 -0.375 -1.381
17 H5 H H5 N N N 0 -3.863 2.197 -0.337
18 H6 H H6 N N N 0 -2.273 2.848 0.126
19 H7 H H7 N N N 0 -2.472 2.012 -1.433
20 H8 H H8 N N N 0 -0.585 2.581 0.357
21 H9 H H9 N N N 0 1.835 2.209 0.229
22 N5 N N5 N N N 0 -2.45 0.758 0.253
23 O13 O O13 N N N 0 3.963 0.892 0.019
24 O14 O O14 N N N 0 3.547 -1.28 -0.184
25 O4 O O4 N N N 0 -1.423 -1.865 -0.072



C29 : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C8 C9 C C sing 1.53 N N
2 C8 O4 C O sing 1.43 N N
3 C9 N5 C N sing 1.47 N N
4 O4 C1 O C sing 1.36 N N
5 N5 C10 N C sing 1.47 N N
6 N5 C2 N C sing 1.39 N N
7 C1 C2 C C doub 1.39 N Y
8 C1 C3 C C sing 1.38 N Y
9 C2 C6 C C sing 1.4 N Y
10 C3 C7 C C doub 1.4 N Y
11 C6 C11 C C doub 1.37 N Y
12 C7 C11 C C sing 1.4 N Y
13 C7 C12 C C sing 1.47 N N
14 O14 C12 O C doub 1.22 N N
15 C12 O13 C O sing 1.35 N N
16 O13 H1 O H sing 0.97 N N
17 C3 H2 C H sing 1.08 N N
18 C8 H3 C H sing 1.09 N N
19 C9 H4 C H sing 1.09 N N
20 C10 H5 C H sing 1.09 N N
21 C10 H6 C H sing 1.09 N N
22 C10 H7 C H sing 1.09 N N
23 C6 H8 C H sing 1.08 N N
24 C11 H9 C H sing 1.08 N N
25 C8 H10 C H sing 1.09 N N
26 C9 H11 C H sing 1.09 N N



C29 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
C29 4k9c Open in New Window Bound ligand 2 1