Chemical Components in the PDB

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1JQ : Summary

Code

1JQ

One-letter code

X

Molecule name

(2R)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2R)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid

Formula

C13 H13 N O3

Formal charge

0

Molecular weight

231.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 C[CH](Cc1onc(c1)c2ccccc2)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 CC(Cc1cc(no1)c2ccccc2)C(=O)O
Canonical SMILES CACTVS 3.352 C[C@H](Cc1onc(c1)c2ccccc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 C[C@H](Cc1cc(no1)c2ccccc2)C(=O)O

IUPAC InChI

InChI=1S/C13H13NO3/c1-9(13(15)16)7-11-8-12(14-17-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,15,16)/t9-/m1/s1

IUPAC InChI key

HPQASJUROLCNSA-SECBINFHSA-N

Is part of

3ES
1JQ

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-18

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned



1JQ : 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 CBC C CBC N N N 0 2.236 -0.096 -0.914
2 CBS C CBS N Y N 0 0.799 -0.441 -0.621
3 CBA C CBA N Y N 0 -0.236 0.425 -0.526
4 OBK O OBK N Y N 0 0.296 -1.666 -0.41
5 NBG N NBG N Y N 0 -0.894 -1.634 -0.2
6 CBU C CBU N Y N 0 -1.354 -0.408 -0.24
7 CBT C CBT N Y N 0 -2.759 0.025 -0.033
8 CAU C CAU N Y N 0 -3.747 -0.918 0.241
9 CAO C CAO N Y N 0 -5.052 -0.51 0.432
10 CAJ C CAJ N Y N 0 -5.379 0.832 0.352
11 CAP C CAP N Y N 0 -4.401 1.772 0.08
12 CAV C CAV N Y N 0 -3.092 1.376 -0.107
13 CBF C CBF N N N 0 3.028 -1.122 1.222
14 CBV C CBV R N N 0 2.975 0.167 0.399
15 CBN C CBN N N N 0 4.378 0.631 0.102
16 OAC O OAC N N N 0 4.748 0.74 -1.043
17 OX0 O OX0 N N Y 0 5.216 0.923 1.109
18 HBC1 H HBC1 N N N 0 2.71 -0.927 -1.437
19 HBC2 H HBC2 N N N 0 2.276 0.797 -1.539
20 HBV H HBV N N N 0 2.45 0.938 0.964
21 HBA H HBA N N N 0 -0.218 1.498 -0.64
22 HAU H HAU N N N 0 -3.494 -1.966 0.303
23 HAV H HAV N N N 0 -2.329 2.111 -0.315
24 HAO H HAO N N N 0 -5.819 -1.24 0.645
25 HAJ H HAJ N N N 0 -6.401 1.147 0.502
26 HAP H HAP N N N 0 -4.661 2.818 0.019
27 HBF1 H HBF1 N N N 0 3.553 -1.892 0.658
28 HBF2 H HBF2 N N N 0 3.554 -0.934 2.158
29 HBF3 H HBF3 N N N 0 2.013 -1.457 1.437
30 HX0 H HX0 N N N 0 6.105 1.217 0.869



1JQ : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CBC CBS C C sing 1.51 N N
2 CBC CBV C C sing 1.53 N N
3 CBS CBA C C doub 1.35 N Y
4 CBS OBK C O sing 1.34 N Y
5 CBA CBU C C sing 1.42 N Y
6 OBK NBG O N sing 1.21 N Y
7 NBG CBU N C doub 1.31 N Y
8 CBU CBT C C sing 1.48 N Y
9 CBT CAU C C sing 1.39 N Y
10 CBT CAV C C doub 1.39 N Y
11 CAU CAO C C doub 1.38 N Y
12 CAO CAJ C C sing 1.38 N Y
13 CAJ CAP C C doub 1.38 N Y
14 CAP CAV C C sing 1.38 N Y
15 CBF CBV C C sing 1.53 N N
16 CBV CBN C C sing 1.51 N N
17 CBN OAC C O doub 1.21 N N
18 CBN OX0 C O sing 1.34 N N
19 CBC HBC1 C H sing 1.09 N N
20 CBC HBC2 C H sing 1.09 N N
21 CBV HBV C H sing 1.09 N N
22 CBA HBA C H sing 1.08 N N
23 CAU HAU C H sing 1.08 N N
24 CAV HAV C H sing 1.08 N N
25 CAO HAO C H sing 1.08 N N
26 CAJ HAJ C H sing 1.08 N N
27 CAP HAP C H sing 1.08 N N
28 CBF HBF1 C H sing 1.09 N N
29 CBF HBF2 C H sing 1.09 N N
30 CBF HBF3 C H sing 1.09 N N
31 OX0 HX0 O H sing 0.97 N N



1JQ : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct
1JQ 2xy9 Open in New Window Sub-component 2 1
1JQ 2xyd Open in New Window Sub-component 2 1
1JQ 4ca8 Open in New Window Sub-component 1 1