Chemical Components in the PDB

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CS1 : Summary

Code

CS1

One-letter code

C

Molecule name

S-(2-ANILINYL-SULFANYL)-CYSTEINE

Synonyms

3-[(2-AMINOPHENYL)DITHIO]-L-ALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[(2-aminophenyl)disulfanyl]-L-alanine
OpenEye OEToolkits 1.5.0 (2R)-2-amino-3-(2-aminophenyl)disulfanyl-propanoic acid

Formula

C9 H12 N2 O2 S2

Formal charge

0

Molecular weight

244.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CSSc1ccccc1N
SMILES CACTVS 3.341 N[CH](CSSc1ccccc1N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)N)SSCC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CSSc1ccccc1N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)N)SSC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H12N2O2S2/c10-6-3-1-2-4-8(6)15-14-5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13)/t7-/m0/s1

IUPAC InChI key

ZHCKRZMSUKPEHB-ZETCQYMHSA-N
CS1

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2007-02-02

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



CS1 : 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 O O O N N N 0 3.622 -0.024 1.963
2 C C C N N N 0 3.715 0.25 0.79
3 CA C CA R N N 0 2.721 -0.309 -0.195
4 N N N N N N 0 2.064 -1.487 0.386
5 CB C CB N N N 0 1.669 0.754 -0.517
6 C5 C C5 N Y N 0 -1.869 1.275 -0.421
7 SG S SG N N N 0 0.563 0.138 -1.816
8 SD S SD N N N 0 -0.666 -1.151 -0.802
9 CE C CE N Y N 0 -1.917 -0.087 -0.164
10 C4 C C4 N Y N 0 -2.852 2.108 0.08
11 C3 C C3 N Y N 0 -3.884 1.588 0.839
12 C2 C C2 N Y N 0 -3.94 0.231 1.1
13 C1 C C1 N Y N 0 -2.962 -0.613 0.596
14 N1 N N1 N N N 0 -3.02 -1.987 0.855
15 OXT O OXT N N Y 0 4.701 1.056 0.365
16 HXT H HXT N N Y 0 5.312 1.393 1.035
17 HA H HA N N N 0 3.239 -0.596 -1.11
18 H H HN1 N N N 0 1.47 -1.226 1.158
19 H2 H HN2 N N Y 0 1.545 -1.994 -0.315
20 HB2 H HB1 N N N 0 1.089 0.974 0.38
21 HB3 H HB2 N N N 0 2.164 1.663 -0.861
22 H5 H H5 N N N 0 -1.063 1.685 -1.012
23 H4 H H4 N N N 0 -2.812 3.169 -0.12
24 H3 H H3 N N N 0 -4.649 2.243 1.228
25 HC2 H H2 N N N 0 -4.747 -0.172 1.693
26 HN11 H HN11 N N N 0 -2.332 -2.576 0.505
27 HN12 H HN12 N N N 0 -3.747 -2.351 1.383



CS1 : 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 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 CA N C N sing 1.47 N N
5 CA CB C C sing 1.53 N N
6 CA HA C H sing 1.09 N N
7 N H N H sing 1.01 N N
8 N H2 N H sing 1.01 N N
9 CB SG C S sing 1.81 N N
10 CB HB2 C H sing 1.09 N N
11 CB HB3 C H sing 1.09 N N
12 SG SD S S sing 2.05 N N
13 SD CE S C sing 1.76 N N
14 CE C5 C C sing 1.39 N Y
15 CE C1 C C doub 1.4 N Y
16 C5 C4 C C doub 1.38 N Y
17 C5 H5 C H sing 1.08 N N
18 C4 C3 C C sing 1.38 N Y
19 C4 H4 C H sing 1.08 N N
20 C3 C2 C C doub 1.38 N Y
21 C3 H3 C H sing 1.08 N N
22 C2 C1 C C sing 1.39 N Y
23 C2 HC2 C H sing 1.08 N N
24 C1 N1 C N sing 1.4 N N
25 N1 HN11 N H sing 0.97 N N
26 N1 HN12 N H sing 0.97 N N
27 OXT HXT O H sing 0.97 N N



CS1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
CS1 2oma Open in New Window Polymer component 2 1