Chemical Components in the PDB

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CZ2 : Summary

Code

CZ2

One-letter code

C

Molecule name

S-(DIHYDROXYARSINO)CYSTEINE

Synonyms

THIARSA DIHYDROXY CYSTEINE

Systematic names

ProgramVersionName
ACDLabs 10.04 S-(dihydroxyarsanyl)-L-cysteine
OpenEye OEToolkits 1.5.0 (2R)-2-amino-3-dihydroxyarsanylsulfanyl-propanoic acid

Formula

C3 H8 As N O4 S

Formal charge

0

Molecular weight

229.087 Da

SMILES

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

IUPAC InChI

InChI=1S/C3H8AsNO4S/c5-2(3(6)7)1-10-4(8)9/h2,8-9H,1,5H2,(H,6,7)/t2-/m0/s1

IUPAC InChI key

FZFDBYKEUGDOOP-REOHCLBHSA-N
CZ2

wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2004-03-26

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



CZ2 : Atoms of Molecule

Total Number of Atoms: 18
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N N N N 0 1.088 -0.753 -1.094
2 CA C CA R N N 0 1.908 0.309 -0.497
3 CB C CB N N N 0 1.186 0.886 0.723
4 SG S SG N N N 0 -0.412 1.573 0.209
5 C C C N N N 0 3.237 -0.262 -0.07
6 O O O N N N 0 3.357 -1.452 0.097
7 AS AS AS N N N 0 -1.663 -0.255 -0.124
8 O1 O O1 N N N 0 -1.776 -1.214 1.442
9 O2 O O2 N N N 0 -3.351 0.246 -0.659
10 OXT O OXT N N Y 0 4.286 0.553 0.124
11 H2 H H2 N N Y 0 1.513 -1.106 -1.939
12 H H H N N N 0 0.923 -1.497 -0.434
13 HA H HCA N N N 0 2.071 1.099 -1.23
14 HB2 H HB2 N N N 0 1.024 0.097 1.456
15 HB3 H HB3 N N N 0 1.795 1.674 1.166
16 HO1 H HO1 N N N 0 -2.304 -2.022 1.372
17 HO2 H HO2 N N N 0 -3.948 -0.497 -0.822
18 HXT H HXT N N Y 0 5.117 0.14 0.397



CZ2 : Chemical Bonds

Total Number of Bonds: 17
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N CA N C sing 1.47 N N
2 N H2 N H sing 1.01 N N
3 N H N H sing 1.01 N N
4 CA CB C C sing 1.53 N N
5 CA C C C sing 1.51 N N
6 CA HA C H sing 1.09 N N
7 CB SG C S sing 1.81 N N
8 CB HB2 C H sing 1.09 N N
9 CB HB3 C H sing 1.09 N N
10 SG AS S AS sing 2.24 N N
11 C O C O doub 1.21 N N
12 C OXT C O sing 1.34 N N
13 AS O1 AS O sing 1.84 N N
14 AS O2 AS O sing 1.84 N N
15 O1 HO1 O H sing 0.97 N N
16 O2 HO2 O H sing 0.97 N N
17 OXT HXT O H sing 0.97 N N



CZ2 : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
CZ2 1sjz Open in New Window Polymer component 1 1
CZ2 1sk0 Open in New Window Polymer component 1 1
CZ2 6eu7 Open in New Window Polymer component 6 1