Chemical Components in the PDB

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4CS : Summary

Code

4CS

One-letter code

X

Molecule name

(4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID

Synonyms

ECTOINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.5.0 (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid

Formula

C6 H10 N2 O2

Formal charge

0

Molecular weight

142.156 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1N=C(NCC1)C
SMILES CACTVS 3.341 CC1=N[CH](CCN1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1=NC(CCN1)C(=O)O
Canonical SMILES CACTVS 3.341 CC1=N[C@@H](CCN1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=N[C@@H](CCN1)C(=O)O

IUPAC InChI

InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

IUPAC InChI key

WQXNXVUDBPYKBA-YFKPBYRVSA-N
4CS

wwPDB Information

Atom count

20 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



4CS : Atoms of Molecule

Total Number of Atoms: 20
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 1.885 -0.315 0.0050
2 CA C CA S N N 0 0.589 0.264 -0.502
3 CAA C CAA N N N 0 -2.645 -1.667 -0.084
4 CAD C CAD N N N 0 -1.233 1.88 0.0030
5 CAI C CAI N N N 0 -1.661 -0.525 -0.092
6 CB C CB N N N 0 0.206 1.472 0.356
7 HA H HA N N N 0 0.718 0.584 -1.536
8 HAA1 H 1HAA N N N 0 -3.125 -1.74 -1.06
9 HAA2 H 2HAA N N N 0 -2.12 -2.598 0.133
10 HAA3 H 3HAA N N N 0 -3.401 -1.49 0.681
11 HAD1 H 1HAD N N N 0 -1.541 2.724 0.62
12 HAD2 H 2HAD N N N 0 -1.293 2.149 -1.051
13 HB1 H 1HB N N N 0 0.263 1.206 1.412
14 HB2 H 2HB N N N 0 0.884 2.3 0.148
15 HNAG H HNAG N N N 0 -2.958 0.836 0.706
16 HOXT H HOXT N N N 0 3.857 -0.157 0.0090
17 N N N N N N 0 -0.45 -0.757 -0.441
18 NAG N NAG N N N 0 -2.096 0.721 0.275
19 O O O N N N 0 1.873 -1.293 0.715
20 OXT O OXT N N N 0 3.052 0.253 -0.337



4CS : Chemical Bonds

Total Number of Bonds: 20
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C O C doub 1.21 N N
2 C OXT C O sing 1.34 N N
3 C CA C C sing 1.51 N N
4 OXT HOXT O H sing 0.97 N N
5 CA CB C C sing 1.53 N N
6 CA N C N sing 1.46 N N
7 CA HA C H sing 1.09 N N
8 CB CAD C C sing 1.54 N N
9 CB HB1 C H sing 1.09 N N
10 CB HB2 C H sing 1.09 N N
11 CAD NAG C N sing 1.47 N N
12 CAD HAD1 C H sing 1.09 N N
13 CAD HAD2 C H sing 1.09 N N
14 NAG CAI N C sing 1.37 N N
15 NAG HNAG N H sing 0.97 N N
16 CAI CAA C C sing 1.51 N N
17 CAI N C N doub 1.28 N N
18 CAA HAA1 C H sing 1.09 N N
19 CAA HAA2 C H sing 1.09 N N
20 CAA HAA3 C H sing 1.09 N N



4CS : Used in PDB Entries

Total Number of PDB Entries: 7
Ligand Code PDB Entry ID Type Total Distinct
4CS 2q88 Open in New Window Bound ligand 1 1
4CS 2vpn Open in New Window Bound ligand 2 1
4CS 3fxb Open in New Window Bound ligand 2 1
4CS 3ppr Open in New Window Bound ligand 2 1
4CS 4q0m Open in New Window Bound ligand 1 1
4CS 5ono Open in New Window Bound ligand 1 1
4CS 6twk Open in New Window Bound ligand 1 1