Chemical Components in the PDB

pdbe.org/chem
spacer

1H1 : Summary

Code

1H1

One-letter code

X

Molecule name

ethyl (3R)-4-cyano-3-hydroxybutanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl (3R)-4-cyano-3-hydroxybutanoate
OpenEye OEToolkits 1.7.6 ethyl (3R)-4-cyano-3-oxidanyl-butanoate

Formula

C7 H11 N O3

Formal charge

0

Molecular weight

157.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC)CC(O)CC#N
SMILES CACTVS 3.370 CCOC(=O)C[CH](O)CC#N
SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)CC(CC#N)O
Canonical SMILES CACTVS 3.370 CCOC(=O)C[C@H](O)CC#N
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)C[C@@H](CC#N)O

IUPAC InChI

InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1

IUPAC InChI key

LOQFROBMBSKWQY-ZCFIWIBFSA-N
1H1

wwPDB Information

Atom count

22 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-01

Last modified at

2013-02-15

Status

Released

Obsoleted

Not Assigned



1H1 : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 4.807 0.348 0.0
2 C2 C C2 N N N 0 3.486 -0.393 0.211
3 C3 C C3 N N N 0 1.14 0.0080 0.086
4 C4 C C4 N N N 0 -0.059 0.881 -0.18
5 C5 C C5 R N N 0 -1.339 0.072 0.045
6 C6 C C6 N N N 0 -2.554 0.99 -0.102
7 C7 C C7 N N N 0 -3.777 0.242 0.231
8 H1 H H1 N N N 0 3.428 -0.746 1.241
9 H10 H H10 N N N 0 -2.452 1.839 0.573
10 H11 H H11 N N N 0 -2.616 1.348 -1.13
11 H2 H H2 N N N 0 3.434 -1.244 -0.468
12 H3 H H3 N N N 0 4.866 0.701 -1.03
13 H4 H H4 N N N 0 4.859 1.199 0.679
14 H5 H H5 N N N 0 5.639 -0.327 0.2
15 H6 H H6 N N N 0 -0.045 1.734 0.498
16 H7 H H7 N N N 0 -0.03 1.235 -1.21
17 H8 H H8 N N N 0 -1.326 -0.356 1.047
18 H9 H H9 N N N 0 -1.429 -0.669 -1.837
19 N N N N N N 0 -4.721 -0.336 0.489
20 O1 O O1 N N N 0 2.378 0.507 -0.055
21 O2 O O2 N N N 0 0.987 -1.143 0.42
22 O3 O O3 N N N 0 -1.414 -0.978 -0.921



1H1 : Chemical Bonds

Total Number of Bonds: 21
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N C7 N C trip 1.14 N N
2 C7 C6 C C sing 1.47 N N
3 C6 C5 C C sing 1.53 N N
4 O3 C5 O C sing 1.43 N N
5 C5 C4 C C sing 1.53 N N
6 O1 C3 O C sing 1.34 N N
7 O1 C2 O C sing 1.45 N N
8 C4 C3 C C sing 1.51 N N
9 C1 C2 C C sing 1.53 N N
10 C3 O2 C O doub 1.21 N N
11 C2 H1 C H sing 1.09 N N
12 C2 H2 C H sing 1.09 N N
13 C1 H3 C H sing 1.09 N N
14 C1 H4 C H sing 1.09 N N
15 C1 H5 C H sing 1.09 N N
16 C4 H6 C H sing 1.09 N N
17 C4 H7 C H sing 1.09 N N
18 C5 H8 C H sing 1.09 N N
19 O3 H9 O H sing 0.97 N N
20 C6 H10 C H sing 1.09 N N
21 C6 H11 C H sing 1.09 N N



1H1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1H1 4ixt Open in New Window Bound ligand 1 1