Chemical Components in the PDB

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EHV : Summary

Code

EHV

One-letter code

X

Molecule name

(2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic acid
OpenEye OEToolkits 2.0.6 (2~{S})-4-(2-bromanyl-6-methyl-phenyl)-2-oxidanyl-4-oxidanylidene-butanoic acid

Formula

C11 H11 Br O4

Formal charge

0

Molecular weight

287.107 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cccc(c1C(CC(C(O)=O)O)=O)Br
SMILES CACTVS 3.385 Cc1cccc(Br)c1C(=O)C[CH](O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1C(=O)CC(C(=O)O)O)Br
Canonical SMILES CACTVS 3.385 Cc1cccc(Br)c1C(=O)C[C@H](O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1C(=O)C[C@@H](C(=O)O)O)Br

IUPAC InChI

InChI=1S/C11H11BrO4/c1-6-3-2-4-7(12)10(6)8(13)5-9(14)11(15)16/h2-4,9,14H,5H2,1H3,(H,15,16)/t9-/m0/s1

IUPAC InChI key

IVYZFNJLGIAMIT-VIFPVBQESA-N
EHV

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-11

Last modified at

2018-08-31

Status

Released

Obsoleted

Not Assigned



EHV : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N N N 0 -0.569 3.328 -0.522
2 C02 C C2 N Y N 0 -1.498 2.215 -0.11
3 C03 C C3 N Y N 0 -2.765 2.507 0.35
4 C04 C C4 N Y N 0 -3.62 1.487 0.729
5 C05 C C5 N Y N 0 -3.213 0.167 0.649
6 C06 C C6 N Y N 0 -1.949 -0.143 0.19
7 C08 C C7 N Y N 0 -1.08 0.883 -0.199
8 C09 C C8 N N N 0 0.269 0.563 -0.689
9 C11 C C9 N N N 0 1.441 0.588 0.258
10 C12 C C10 S N N 0 2.693 0.091 -0.466
11 C14 C C11 N N N 0 3.888 0.23 0.442
12 O10 O O1 N N N 0 0.439 0.28 -1.856
13 O13 O O2 N N N 0 2.524 -1.283 -0.823
14 O15 O O3 N N N 0 4.474 -0.754 0.825
15 O16 O O4 N N N 0 4.3 1.449 0.826
16 BR07 BR BR1 N N N 0 -1.394 -1.947 0.082
17 H1 H H1 N N N 0 0.088 3.579 0.31
18 H2 H H2 N N N 0 0.03 3.005 -1.374
19 H3 H H3 N N N 0 -1.154 4.205 -0.8
20 H4 H H4 N N N 0 -3.091 3.534 0.415
21 H5 H H5 N N N 0 -4.611 1.722 1.089
22 H6 H H6 N N N 0 -3.887 -0.624 0.947
23 H8 H H8 N N N 0 1.604 1.607 0.609
24 H9 H H9 N N N 0 1.233 -0.06 1.11
25 H10 H H10 N N N 0 2.851 0.683 -1.367
26 H12 H H12 N N N 0 2.379 -1.87 -0.068
27 H13 H H13 N N N 0 5.071 1.488 1.409



EHV : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O10 C09 O C doub 1.21 N N
2 BR07 C06 BR C sing 1.89 N N
3 O13 C12 O C sing 1.43 N N
4 C06 C05 C C doub 1.38 N Y
5 C06 C08 C C sing 1.4 N Y
6 C09 C08 C C sing 1.47 N N
7 C09 C11 C C sing 1.51 N N
8 C05 C04 C C sing 1.38 N Y
9 C08 C02 C C doub 1.4 N Y
10 C12 C11 C C sing 1.53 N N
11 C12 C14 C C sing 1.51 N N
12 C04 C03 C C doub 1.38 N Y
13 O15 C14 O C doub 1.21 N N
14 C02 C03 C C sing 1.38 N Y
15 C02 C01 C C sing 1.51 N N
16 C14 O16 C O sing 1.34 N N
17 C01 H1 C H sing 1.09 N N
18 C01 H2 C H sing 1.09 N N
19 C01 H3 C H sing 1.09 N N
20 C03 H4 C H sing 1.08 N N
21 C04 H5 C H sing 1.08 N N
22 C05 H6 C H sing 1.08 N N
23 C11 H8 C H sing 1.09 N N
24 C11 H9 C H sing 1.09 N N
25 C12 H10 C H sing 1.09 N N
26 O13 H12 O H sing 0.97 N N
27 O16 H13 O H sing 0.97 N N



EHV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
EHV 6c2x Open in New Window Bound ligand 1 1