Chemical Components in the PDB

pdbe.org/chem
spacer

CSS : Summary

Code

CSS

One-letter code

C

Molecule name

S-MERCAPTOCYSTEINE

Systematic names

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

Formula

C3 H7 N O2 S2

Formal charge

0

Molecular weight

153.223 Da

SMILES

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

IUPAC InChI

InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

IUPAC InChI key

XBKONSCREBSMCS-REOHCLBHSA-N
CSS

wwPDB Information

Atom count

15 (8 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



CSS : Atoms of Molecule

Total Number of Atoms: 15
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 -1.818 -0.475 1.901
2 CA C CA R N N 0 -0.739 -0.39 0.908
3 CB C CB N N N 0 -0.998 0.794 -0.025
4 SG S SG N N N 0 0.35 0.92 -1.231
5 SD S SD N N N 0 -0.13 -0.642 -2.468
6 C C C N N N 0 0.578 -0.196 1.612
7 O O O N N N 0 0.617 0.386 2.67
8 OXT O OXT N N Y 0 1.708 -0.669 1.064
9 H H 1HN N N N 0 -1.871 0.427 2.35
10 HN2 H 2HN N N N 0 -2.678 -0.594 1.387
11 HA H HA N N N 0 -0.708 -1.311 0.325
12 HB2 H 1HB N N N 0 -1.942 0.643 -0.55
13 HB3 H 2HB N N N 0 -1.05 1.712 0.559
14 HD H HD N N N 0 0.869 -0.548 -3.362
15 HXT H HXT N N Y 0 2.554 -0.545 1.516



CSS : Chemical Bonds

Total Number of Bonds: 14
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 H N H sing 1.01 N N
3 N HN2 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 SD S S sing 2.05 N N
11 SD HD S H sing 1.34 N N
12 C O C O doub 1.21 N N
13 C OXT C O sing 1.34 N N
14 OXT HXT O H sing 0.97 N N



CSS : Used in PDB Entries

Total Number of PDB Entries: 147
Ligand Code PDB Entry ID Type Total Distinct
CSS 1bi0 Open in New Window Polymer component 1 1
CSS 1bi1 Open in New Window Polymer component 1 1
CSS 1bi3 Open in New Window Polymer component 2 1
CSS 1boh Open in New Window Polymer component 1 1
CSS 1boi Open in New Window Polymer component 1 1
CSS 1dp2 Open in New Window Polymer component 1 1
CSS 1e0c Open in New Window Polymer component 1 1
CSS 1e2u Open in New Window Polymer component 1 1
CSS 1e9v Open in New Window Polymer component 1 1
CSS 1elu Open in New Window Bound ligand 1 1
CSS 1eud Open in New Window Polymer component 1 1
CSS 1ftc Open in New Window Polymer component 2 1
CSS 1fwz Open in New Window Polymer component 1 1
CSS 1gmx Open in New Window Polymer component 1 1
CSS 1gn9 Open in New Window Polymer component 2 1
CSS 1h31 Open in New Window Polymer component 4 1
CSS 1h32 Open in New Window Polymer component 1 1
CSS 1h33 Open in New Window Polymer component 1 1
CSS 1kmj Open in New Window Polymer component 1 1
CSS 1md2 Open in New Window Polymer component 5 1
CSS 1okg Open in New Window Polymer component 2 2
CSS 1rhd Open in New Window Polymer component 1 1
CSS 1rhs Open in New Window Polymer component 1 1
CSS 1uar Open in New Window Polymer component 1 1
CSS 1urh Open in New Window Polymer component 2 1
CSS 1w9m Open in New Window Polymer component 1 1
CSS 1xlu Open in New Window Polymer component 1 1
CSS 1xlv Open in New Window Polymer component 1 1
CSS 1xlw Open in New Window Polymer component 1 1
CSS 2bal Open in New Window Polymer component 1 1
CSS 2baq Open in New Window Polymer component 1 1
CSS 2c1d Open in New Window Polymer component 4 1
CSS 2cb2 Open in New Window Polymer component 6 1
CSS 2j4c Open in New Window Polymer component 1 1
CSS 2oz1 Open in New Window Polymer component 4 1
CSS 2qcd Open in New Window Polymer component 1 1
CSS 2qce Open in New Window Polymer component 1 1
CSS 2qcf Open in New Window Polymer component 1 1
CSS 2qcm Open in New Window Polymer component 1 1
CSS 2v2k Open in New Window Polymer component 2 1
CSS 2vs1 Open in New Window Polymer component 1 1
CSS 2wsl Open in New Window Polymer component 1 1
CSS 2xtz Open in New Window Polymer component 6 2
CSS 2yav Open in New Window Polymer component 6 1
CSS 2yaw Open in New Window Polymer component 6 1
CSS 2yax Open in New Window Polymer component 6 2
CSS 2ydj Open in New Window Polymer component 4 2
CSS 3gzd Open in New Window Polymer component 3 1
CSS 3hyv Open in New Window Polymer component 6 1
CSS 3hyw Open in New Window Polymer component 12 2
CSS 3hyx Open in New Window Polymer component 6 1
CSS 3i8v Open in New Window Polymer component 2 1
CSS 3ipo Open in New Window Polymer component 2 1
CSS 3na5 Open in New Window Polymer component 2 1
CSS 3oa8 Open in New Window Polymer component 3 1
CSS 3vrd Open in New Window Polymer component 2 2
CSS 3wcp Open in New Window Polymer component 2 1
CSS 3ze6 Open in New Window Polymer component 1 1
CSS 3ze9 Open in New Window Polymer component 1 1
CSS 4a07 Open in New Window Polymer component 1 1
CSS 4aa5 Open in New Window Polymer component 1 1
CSS 4atn Open in New Window Polymer component 1 1
CSS 4auk Open in New Window Polymer component 4 2
CSS 4b17 Open in New Window Polymer component 1 1
CSS 4b1j Open in New Window Polymer component 1 1
CSS 4cs6 Open in New Window Polymer component 1 1
CSS 4jgt Open in New Window Polymer component 3 1
CSS 4kwk Open in New Window Bound ligand 1 1
CSS 4q75 Open in New Window Polymer component 2 1
CSS 4rna Open in New Window Polymer component 1 1
CSS 4ueq Open in New Window Polymer component 6 1
CSS 4upv Open in New Window Polymer component 2 1
CSS 4uql Open in New Window Polymer component 2 1
CSS 4uqp Open in New Window Polymer component 2 1
CSS 4v2k Open in New Window Polymer component 1 1
CSS 4wh0 Open in New Window Polymer component 8 1
CSS 4wq8 Open in New Window Polymer component 0 1
CSS 4wqa Open in New Window Polymer component 1 1
CSS 4wqb Open in New Window Polymer component 1 1
CSS 4wqd Open in New Window Polymer component 0 1
CSS 4wqe Open in New Window Polymer component 1 1
CSS 5b7u Open in New Window Polymer component 2 1
CSS 5b87 Open in New Window Polymer component 2 1
CSS 5b89 Open in New Window Polymer component 2 1
CSS 5cae Open in New Window Polymer component 1 1
CSS 5db5 Open in New Window Polymer component 2 1
CSS 5ft5 Open in New Window Polymer component 2 1
CSS 5ft8 Open in New Window Bound ligand 15 1
CSS 5g3s Open in New Window Polymer component 2 1
CSS 5g3u Open in New Window Polymer component 2 1
CSS 5g4a Open in New Window Polymer component 3 3
CSS 5hbo Open in New Window Polymer component 0 1
CSS 5hbp Open in New Window Polymer component 0 1
CSS 5hpa Open in New Window Polymer component 1 1
CSS 5i0s Open in New Window Polymer component 1 1
CSS 5i0t Open in New Window Polymer component 1 1
CSS 5i0u Open in New Window Polymer component 1 1
CSS 5j8q Open in New Window Polymer component 1 1
CSS 5luh Open in New Window Polymer component 4 2
CSS 5n1t Open in New Window Polymer component 1 1
CSS 5ojy Open in New Window Polymer component 1 1
CSS 5ow1 Open in New Window Polymer component 1 1
CSS 5ve3 Open in New Window Polymer component 2 1
CSS 5wqj Open in New Window Polymer component 2 1
CSS 5wqk Open in New Window Polymer component 2 1
CSS 5wt6 Open in New Window Polymer component 1 1
CSS 5xt6 Open in New Window Polymer component 3 2
CSS 5zsk Open in New Window Polymer component 1 1
CSS 5zso Open in New Window Polymer component 1 1
CSS 5zst Open in New Window Polymer component 2 1
CSS 6a6e Open in New Window Polymer component 4 1
CSS 6a6g Open in New Window Polymer component 4 2
CSS 6fcf Open in New Window Polymer component 2 2
CSS 6h99 Open in New Window Polymer component 1 1
CSS 6jzw Open in New Window Polymer component 2 1
CSS 6k6r Open in New Window Polymer component 2 1
CSS 6kfz Open in New Window Polymer component 1 1
CSS 6ktv Open in New Window Polymer component 1 1
CSS 6ku1 Open in New Window Polymer component 2 1
CSS 6kvw Open in New Window Polymer component 2 1
CSS 6kvy Open in New Window Polymer component 1 1
CSS 6kvz Open in New Window Polymer component 1 1
CSS 6mo6 Open in New Window Polymer component 4 1
CSS 6mp5 Open in New Window Polymer component 4 1
CSS 6mr2 Open in New Window Polymer component 1 1
CSS 6mr6 Open in New Window Polymer component 1 1
CSS 6mre Open in New Window Polymer component 1 1
CSS 6mrh Open in New Window Polymer component 1 1
CSS 6mri Open in New Window Polymer component 1 1
CSS 6o8n Open in New Window Polymer component 4 2
CSS 6oi5 Open in New Window Polymer component 2 1
CSS 6oi6 Open in New Window Polymer component 2 1
CSS 6qjc Open in New Window Polymer component 8 2
CSS 6qka Open in New Window Polymer component 12 2
CSS 6qkm Open in New Window Polymer component 10 3
CSS 6qmv Open in New Window Polymer component 6 1
CSS 6qpa Open in New Window Polymer component 48 2
CSS 6uy5 Open in New Window Polymer component 2 1
CSS 6v6h Open in New Window Polymer component 4 1
CSS 6wh6 Open in New Window Polymer component 2 1
CSS 6wug Open in New Window Polymer component 0 1
CSS 6xxh Open in New Window Polymer component 2 1
CSS 6xxi Open in New Window Polymer component 2 1
CSS 6xxj Open in New Window Polymer component 2 1
CSS 6xxk Open in New Window Polymer component 2 1
CSS 6xxl Open in New Window Polymer component 2 1
CSS 6xxm Open in New Window Polymer component 3 3