Chemical Components in the PDB

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SRT : Summary

Code

SRT

One-letter code

X

Molecule name

S,R MESO-TARTARIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3S)-2,3-dihydroxybutanedioic acid
OpenEye OEToolkits 1.5.0 (2S,3R)-2,3-dihydroxybutanedioic acid

Formula

C4 H6 O6

Formal charge

0

Molecular weight

150.087 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(O)C(O)C(=O)O
SMILES CACTVS 3.341 O[CH]([CH](O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(C(=O)O)O)(C(=O)O)O
Canonical SMILES CACTVS 3.341 O[C@@H]([C@@H](O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 [C@H]([C@H](C(=O)O)O)(C(=O)O)O

IUPAC InChI

InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+

IUPAC InChI key

FEWJPZIEWOKRBE-XIXRPRMCSA-N
SRT

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



SRT : Atoms of Molecule

Total Number of Atoms: 16
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 1.901 0.051 0.083
2 C2 C C2 S N N 0 0.48 0.382 0.457
3 C3 C C3 R N N 0 -0.48 -0.382 -0.457
4 C4 C C4 N N N 0 -1.901 -0.051 -0.083
5 H1 H H1 N N N 0 3.276 -1.412 0.0010
6 H2 H H2 N N N 0 0.301 0.094 1.493
7 H3 H H3 N N N 0 -0.301 -0.094 -1.493
8 H41 H H41 N N N 0 -3.276 1.412 -0.0010
9 HA H HA N N N 0 0.432 1.999 -0.619
10 HB H HB N N N 0 -0.432 -1.999 0.619
11 O1 O O1 N N N 0 2.363 -1.2 0.241
12 O11 O O11 N N N 0 2.625 0.911 -0.36
13 O2 O O2 N N N 0 0.263 1.786 0.309
14 O3 O O3 N N N 0 -0.263 -1.786 -0.309
15 O4 O O4 N N N 0 -2.625 -0.911 0.36
16 O41 O O41 N N N 0 -2.363 1.2 -0.241



SRT : Chemical Bonds

Total Number of Bonds: 15
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C1 O C sing 1.34 N N
2 O1 H1 O H sing 0.97 N N
3 O11 C1 O C doub 1.21 N N
4 C1 C2 C C sing 1.51 N N
5 C2 O2 C O sing 1.43 N N
6 C2 C3 C C sing 1.53 N N
7 C2 H2 C H sing 1.09 N N
8 O2 HA O H sing 0.97 N N
9 C3 O3 C O sing 1.43 N N
10 C3 C4 C C sing 1.51 N N
11 C3 H3 C H sing 1.09 N N
12 O3 HB O H sing 0.97 N N
13 C4 O4 C O doub 1.21 N N
14 C4 O41 C O sing 1.34 N N
15 O41 H41 O H sing 0.97 N N



SRT : Used in PDB Entries

Total Number of PDB Entries: 67
Ligand Code PDB Entry ID Type Total Distinct
SRT 1n97 Open in New Window Bound ligand 2 1
SRT 1rtv Open in New Window Bound ligand 1 1
SRT 1xxn Open in New Window Bound ligand 1 1
SRT 2c1l Open in New Window Bound ligand 2 1
SRT 2dw7 Open in New Window Bound ligand 16 1
SRT 2ixi Open in New Window Bound ligand 1 1
SRT 2ixj Open in New Window Bound ligand 1 1
SRT 2jbm Open in New Window Bound ligand 12 1
SRT 2ot9 Open in New Window Bound ligand 1 1
SRT 2p3v Open in New Window Bound ligand 4 1
SRT 2r61 Open in New Window Bound ligand 1 1
SRT 2ra5 Open in New Window Bound ligand 1 1
SRT 2rku Open in New Window Bound ligand 2 1
SRT 2v6y Open in New Window Bound ligand 2 1
SRT 2vu7 Open in New Window Bound ligand 2 1
SRT 2wj3 Open in New Window Bound ligand 8 1
SRT 2wj4 Open in New Window Bound ligand 7 1
SRT 2wj6 Open in New Window Bound ligand 5 1
SRT 2wm2 Open in New Window Bound ligand 7 1
SRT 2xb4 Open in New Window Bound ligand 1 1
SRT 2xns Open in New Window Bound ligand 2 1
SRT 2y1r Open in New Window Bound ligand 16 1
SRT 2yng Open in New Window Bound ligand 1 1
SRT 3ck2 Open in New Window Bound ligand 1 1
SRT 3cmj Open in New Window Bound ligand 1 1
SRT 3h35 Open in New Window Bound ligand 1 1
SRT 3igo Open in New Window Bound ligand 1 1
SRT 3ng4 Open in New Window Bound ligand 1 1
SRT 3o4u Open in New Window Bound ligand 1 1
SRT 3osm Open in New Window Bound ligand 1 1
SRT 3ouz Open in New Window Bound ligand 1 1
SRT 3qpu Open in New Window Bound ligand 2 1
SRT 3qv4 Open in New Window Bound ligand 1 1
SRT 3ryd Open in New Window Bound ligand 3 1
SRT 3shp Open in New Window Bound ligand 1 1
SRT 3t39 Open in New Window Bound ligand 1 1
SRT 3t7b Open in New Window Bound ligand 1 1
SRT 4adm Open in New Window Bound ligand 2 1
SRT 4be3 Open in New Window Bound ligand 1 1
SRT 4ea2 Open in New Window Bound ligand 1 1
SRT 4f6v Open in New Window Bound ligand 1 1
SRT 4f7h Open in New Window Bound ligand 2 1
SRT 4g88 Open in New Window Bound ligand 2 1
SRT 4kh2 Open in New Window Bound ligand 1 1
SRT 4m3p Open in New Window Bound ligand 2 1
SRT 4mj2 Open in New Window Bound ligand 1 1
SRT 4o3v Open in New Window Bound ligand 1 1
SRT 4rq9 Open in New Window Bound ligand 1 1
SRT 4ui2 Open in New Window Bound ligand 3 1
SRT 4v1r Open in New Window Bound ligand 3 1
SRT 5a29 Open in New Window Bound ligand 3 1
SRT 5d6w Open in New Window Bound ligand 4 1
SRT 5ie0 Open in New Window Bound ligand 4 1
SRT 5ih4 Open in New Window Bound ligand 1 1
SRT 5ih5 Open in New Window Bound ligand 1 1
SRT 5ih6 Open in New Window Bound ligand 1 1
SRT 5ir2 Open in New Window Bound ligand 1 1
SRT 5krv Open in New Window Bound ligand 1 1
SRT 5mjg Open in New Window Bound ligand 1 1
SRT 5uqq Open in New Window Bound ligand 1 1
SRT 6aqn Open in New Window Bound ligand 1 1
SRT 6hqd Open in New Window Bound ligand 1 1
SRT 6jzk Open in New Window Bound ligand 1 1
SRT 6pme Open in New Window Bound ligand 2 1
SRT 6t5o Open in New Window Bound ligand 2 1
SRT 6x9y Open in New Window Bound ligand 1 1
SRT 7kb3 Open in New Window Bound ligand 1 1