Chemical Components in the PDB

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1A5 : Summary

Code

1A5

One-letter code

X

Molecule name

4-(2-oxo-1,3-oxazolidin-3-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
OpenEye OEToolkits 1.7.6 4-(2-oxidanylidene-1,3-oxazolidin-3-yl)benzamide

Formula

C10 H10 N2 O3

Formal charge

0

Molecular weight

206.198 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2ccc(N1C(=O)OCC1)cc2)N
SMILES CACTVS 3.370 NC(=O)c1ccc(cc1)N2CCOC2=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)N)N2CCOC2=O
Canonical SMILES CACTVS 3.370 NC(=O)c1ccc(cc1)N2CCOC2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)N)N2CCOC2=O

IUPAC InChI

InChI=1S/C10H10N2O3/c11-9(13)7-1-3-8(4-2-7)12-5-6-15-10(12)14/h1-4H,5-6H2,(H2,11,13)

IUPAC InChI key

JCCXXVVOGZSZPQ-UHFFFAOYSA-N
1A5

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-15

Last modified at

2013-03-29

Status

Released

Obsoleted

Not Assigned



1A5 : 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 CAD C CAD N Y N 0 1.642 -1.319 0.057
2 CAE C CAE N Y N 0 1.539 1.095 -0.062
3 CAF C CAF N Y N 0 0.266 -1.374 0.055
4 CAG C CAG N Y N 0 0.164 1.033 -0.063
5 CAH C CAH N N N 0 -4.129 -0.98 -0.057
6 CAI C CAI N N N 0 -2.675 -1.49 -0.076
7 CAK C CAK N N N 0 3.765 -0.02 0.0
8 CAL C CAL N N N 0 -2.697 0.795 0.043
9 CAM C CAM N Y N 0 2.29 -0.082 -0.0010
10 CAN C CAN N Y N 0 -0.478 -0.2 -0.0050
11 H1 H H1 N N N 0 -4.656 -1.361 0.818
12 H10 H H10 N N N 0 -0.417 1.942 -0.115
13 H2 H H2 N N N 0 -4.649 -1.267 -0.97
14 H3 H H3 N N N 0 -2.474 -2.123 0.788
15 H4 H H4 N N N 0 -2.476 -2.029 -1.002
16 H5 H H5 N N N 0 -0.236 -2.329 0.101
17 H6 H H6 N N N 0 2.219 -2.23 0.104
18 H7 H H7 N N N 0 5.358 1.214 -0.056
19 H8 H H8 N N N 0 3.869 1.991 -0.098
20 H9 H H9 N N N 0 2.038 2.052 -0.107
21 NAA N NAA N N N 0 4.389 1.173 -0.056
22 NAO N NAO N N N 0 -1.872 -0.259 -0.013
23 OAB O OAB N N N 0 4.417 -1.045 0.052
24 OAC O OAC N N N 0 -2.303 1.943 0.104
25 OAJ O OAJ N N N 0 -3.994 0.469 0.02



1A5 : 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 NAA CAK N C sing 1.3475018 N N
2 CAK OAB C O doub 1.2159083 N N
3 CAK CAM C C sing 1.4763029 N N
4 CAD CAM C C doub 1.397654 N Y
5 CAD CAF C C sing 1.3771002 N Y
6 CAM CAE C C sing 1.397516 N Y
7 CAF CAN C C doub 1.3911909 N Y
8 CAE CAG C C doub 1.3763975 N Y
9 CAN CAG C C sing 1.3913364 N Y
10 CAN NAO C N sing 1.395271 N N
11 CAI NAO C N sing 1.4711013 N N
12 CAI CAH C C sing 1.5409663 N N
13 NAO CAL N C sing 1.3396555 N N
14 CAH OAJ C O sing 1.4573109 N N
15 CAL OAJ C O sing 1.3375403 N N
16 CAL OAC C O doub 1.2152617 N N
17 CAH H1 C H sing 1.0901903 N N
18 CAH H2 C H sing 1.0891914 N N
19 CAI H3 C H sing 1.0897642 N N
20 CAI H4 C H sing 1.0897697 N N
21 CAF H5 C H sing 1.0798819 N N
22 CAD H6 C H sing 1.079379 N N
23 NAA H7 N H sing 0.969867 N N
24 NAA H8 N H sing 0.9702 N N
25 CAE H9 C H sing 1.0802199 N N
26 CAG H10 C H sing 1.0800676 N N



1A5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1A5 4hxp Open in New Window Bound ligand 1 1