Chemical Components in the PDB

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SAC : Summary

Code

SAC

One-letter code

S

Molecule name

N-ACETYL-SERINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-acetyl-L-serine
OpenEye OEToolkits 1.5.0 (2S)-2-acetamido-3-hydroxy-propanoic acid

Formula

C5 H9 N O4

Formal charge

0

Molecular weight

147.129 Da

SMILES

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

IUPAC InChI

InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1

IUPAC InChI key

JJIHLJJYMXLCOY-BYPYZUCNSA-N
SAC

wwPDB Information

Atom count

19 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

SER

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



SAC : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1A C C1A N N N 0 0.209 0.164 2.017
2 C2A C C2A N N N 0 0.302 -0.529 3.351
3 OAC O OAC N N N 0 -0.139 1.324 1.96
4 N N N N N N 0 0.515 -0.504 0.887
5 CA C CA S N N 0 0.425 0.17 -0.409
6 C C C N N N 0 -0.959 -0.012 -0.975
7 O O O N N N 0 -1.434 0.834 -1.694
8 OXT O OXT N N Y 0 -1.665 -1.115 -0.681
9 CB C CB N N N 0 1.452 -0.432 -1.37
10 OG O OG N N N 0 1.364 0.225 -2.635
11 H2A1 H 1H2A N N N 0 0.019 0.164 4.142
12 H2A2 H 2H2A N N N 0 -0.37 -1.387 3.363
13 H2A3 H 3H2A N N N 0 1.325 -0.868 3.515
14 H H HN N N N 0 0.794 -1.432 0.933
15 HA H HA N N N 0 0.628 1.233 -0.281
16 HXT H HXT N N Y 0 -2.553 -1.232 -1.044
17 HB2 H 1HB N N N 0 2.453 -0.3 -0.96
18 HB3 H 2HB N N N 0 1.249 -1.495 -1.498
19 HG H HOG N N N 0 2.026 -0.183 -3.209



SAC : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1A C2A C C sing 1.51 N N
2 C1A OAC C O doub 1.21 N N
3 C1A N C N sing 1.35 N N
4 C2A H2A1 C H sing 1.09 N N
5 C2A H2A2 C H sing 1.09 N N
6 C2A H2A3 C H sing 1.09 N N
7 N CA N C sing 1.46 N N
8 N H N H sing 0.97 N N
9 CA C C C sing 1.51 N N
10 CA CB C C sing 1.53 N N
11 CA HA C H sing 1.09 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
15 CB OG C O sing 1.43 N N
16 CB HB2 C H sing 1.09 N N
17 CB HB3 C H sing 1.09 N N
18 OG HG O H sing 0.97 N N



SAC : Used in PDB Entries

Total Number of PDB Entries: 74
Ligand Code PDB Entry ID Type Total Distinct
SAC 1b0b Open in New Window Polymer component 1 1
SAC 1evu Open in New Window Polymer component 2 1
SAC 1ex0 Open in New Window Polymer component 2 1
SAC 1r4s Open in New Window Polymer component 1 1
SAC 1r4u Open in New Window Polymer component 1 1
SAC 1r51 Open in New Window Polymer component 1 1
SAC 1r56 Open in New Window Polymer component 8 1
SAC 1v54 Open in New Window Polymer component 2 1
SAC 1v55 Open in New Window Polymer component 2 1
SAC 1wrr Open in New Window Polymer component 1 1
SAC 1ws2 Open in New Window Polymer component 4 1
SAC 1ws3 Open in New Window Polymer component 4 1
SAC 1xt4 Open in New Window Polymer component 1 1
SAC 1xxj Open in New Window Polymer component 4 1
SAC 1xy3 Open in New Window Polymer component 8 1
SAC 2auc Open in New Window Polymer component 1 1
SAC 2dyr Open in New Window Polymer component 2 1
SAC 2dys Open in New Window Polymer component 2 1
SAC 2eij Open in New Window Polymer component 2 1
SAC 2eik Open in New Window Polymer component 2 1
SAC 2eil Open in New Window Polymer component 2 1
SAC 2eim Open in New Window Polymer component 2 1
SAC 2ein Open in New Window Polymer component 2 1
SAC 2fxl Open in New Window Polymer component 1 1
SAC 2kwo Open in New Window Polymer component 1 1
SAC 2qac Open in New Window Polymer component 1 1
SAC 2xqq Open in New Window Polymer component 4 1
SAC 2zxw Open in New Window Polymer component 2 1
SAC 3abk Open in New Window Polymer component 2 1
SAC 3abl Open in New Window Polymer component 2 1
SAC 3abm Open in New Window Polymer component 2 1
SAC 3ag1 Open in New Window Polymer component 2 1
SAC 3ag2 Open in New Window Polymer component 2 1
SAC 3ag3 Open in New Window Polymer component 2 1
SAC 3ag4 Open in New Window Polymer component 2 1
SAC 3asn Open in New Window Polymer component 2 1
SAC 3aso Open in New Window Polymer component 2 1
SAC 3cvq Open in New Window Polymer component 1 1
SAC 3gko Open in New Window Polymer component 1 1
SAC 3wg7 Open in New Window Polymer component 2 1
SAC 3x2q Open in New Window Polymer component 2 1
SAC 4cw0 Open in New Window Polymer component 1 1
SAC 4cw2 Open in New Window Polymer component 1 1
SAC 4cw3 Open in New Window Polymer component 1 1
SAC 4cw6 Open in New Window Polymer component 1 1
SAC 4m4g Open in New Window Bound ligand 2 1
SAC 4oua Open in New Window Polymer component 2 2
SAC 4ufa Open in New Window Bound ligand 2 1
SAC 5b1a Open in New Window Polymer component 2 1
SAC 5b1b Open in New Window Polymer component 2 1
SAC 5b3s Open in New Window Polymer component 2 1
SAC 5iy5 Open in New Window Polymer component 2 1
SAC 5w97 Open in New Window Polymer component 2 1
SAC 5wau Open in New Window Bound ligand 2 1
SAC 5x19 Open in New Window Polymer component 2 1
SAC 5x1b Open in New Window Polymer component 2 1
SAC 5x1f Open in New Window Polymer component 2 1
SAC 5xdq Open in New Window Polymer component 2 1
SAC 5xdx Open in New Window Polymer component 2 1
SAC 5z84 Open in New Window Polymer component 2 1
SAC 5z85 Open in New Window Polymer component 2 1
SAC 5z86 Open in New Window Polymer component 2 1
SAC 5zco Open in New Window Polymer component 2 1
SAC 5zcp Open in New Window Polymer component 2 1
SAC 5zcq Open in New Window Polymer component 2 1
SAC 6g2j Open in New Window Polymer component 1 1
SAC 6g72 Open in New Window Polymer component 1 1
SAC 6j8m Open in New Window Polymer component 2 1
SAC 6juw Open in New Window Polymer component 2 1
SAC 6nkn Open in New Window Polymer component 2 1
SAC 6nmf Open in New Window Polymer component 2 1
SAC 6nmp Open in New Window Polymer component 2 1
SAC 6zr2 Open in New Window Polymer component 1 1
SAC 6ztq Open in New Window Polymer component 1 1