Chemical Components in the PDB

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PNS : Summary

Code

PNS

One-letter code

X

Molecule name

4'-PHOSPHOPANTETHEINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
OpenEye OEToolkits 1.5.0 [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate

Formula

C11 H23 N2 O7 P S

Formal charge

0

Molecular weight

358.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
SMILES CACTVS 3.341 CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
SMILES OpenEye OEToolkits 1.5.0 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Canonical SMILES CACTVS 3.341 CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O

IUPAC InChI

InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1

IUPAC InChI key

JDMUPRLRUUMCTL-VIFPVBQESA-N
PNS

wwPDB Information

Atom count

45 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



PNS : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O23 O O23 N N N 0 3.289 -0.662 4.804
2 P24 P P24 N N N 0 2.094 0.159 4.105
3 O25 O O25 N N Y 0 2.606 0.763 2.703
4 C29 C C29 N N N 0 -1.393 -0.924 2.942
5 O26 O O26 N N N 0 1.669 1.264 4.993
6 O27 O O27 N N N 0 0.848 -0.826 3.84
7 C28 C C28 N N N 0 -0.174 -0.042 3.222
8 C30 C C30 N N N 0 -0.991 -2.068 2.009
9 C31 C C31 N N N 0 -1.918 -1.5 4.258
10 C32 C C32 R N N 0 -2.487 -0.085 2.28
11 O33 O O33 N N N 0 -2.958 0.898 3.203
12 C34 C C34 N N N 0 -1.927 0.598 1.059
13 O35 O O35 N N N 0 -1.748 1.798 1.065
14 N36 N N36 N N N 0 -1.624 -0.122 -0.037
15 C37 C C37 N N N 0 -1.156 0.552 -1.251
16 C38 C C38 N N N 0 -0.885 -0.487 -2.34
17 C39 C C39 N N N 0 -0.403 0.206 -3.588
18 O40 O O40 N N N 0 -0.287 1.413 -3.604
19 N41 N N41 N N N 0 -0.1 -0.515 -4.686
20 C42 C C42 N N N 0 0.367 0.159 -5.899
21 C43 C C43 N N N 0 0.638 -0.88 -6.988
22 S44 S S44 N N N 0 1.218 -0.045 -8.49
23 HOP1 H 1HOP N N N 0 4.013 -0.037 4.944
24 HOP2 H 2HOP N N Y 0 2.873 0.012 2.156
25 H282 H 2H28 N N N 0 0.2 0.367 2.284
26 H281 H 1H28 N N N 0 -0.459 0.772 3.887
27 H303 H 3H30 N N N 0 -0.504 -1.66 1.123
28 H302 H 2H30 N N N 0 -0.304 -2.736 2.527
29 H301 H 1H30 N N N 0 -1.881 -2.622 1.71
30 H313 H 3H31 N N N 0 -2.266 -0.688 4.897
31 H312 H 2H31 N N N 0 -2.744 -2.181 4.053
32 H311 H 1H31 N N N 0 -1.118 -2.041 4.763
33 H32 H H32 N N N 0 -3.313 -0.732 1.986
34 H33 H H33 N N N 0 -2.198 1.448 3.437
35 H36 H H36 N N N 0 -1.716 -1.087 -0.024
36 H372 H 2H37 N N N 0 -1.918 1.25 -1.596
37 H371 H 1H37 N N N 0 -0.237 1.096 -1.032
38 H382 H 2H38 N N N 0 -0.122 -1.185 -1.994
39 H381 H 1H38 N N N 0 -1.803 -1.032 -2.559
40 H41 H H41 N N N 0 -0.193 -1.48 -4.672
41 H422 H 2H42 N N N 0 -0.395 0.857 -6.244
42 H421 H 1H42 N N N 0 1.286 0.704 -5.68
43 H431 H 1H43 N N N 0 1.401 -1.578 -6.643
44 H432 H 2H43 N N N 0 -0.28 -1.425 -7.207
45 H44 H H44 N N N 0 1.392 -1.108 -9.296



PNS : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O23 P24 O P sing 1.61 N N
2 O23 HOP1 O H sing 0.97 N N
3 P24 O25 P O sing 1.61 N N
4 P24 O26 P O doub 1.48 N N
5 P24 O27 P O sing 1.61 N N
6 O25 HOP2 O H sing 0.97 N N
7 O27 C28 O C sing 1.43 N N
8 C28 C29 C C sing 1.53 N N
9 C28 H282 C H sing 1.09 N N
10 C28 H281 C H sing 1.09 N N
11 C29 C30 C C sing 1.53 N N
12 C29 C31 C C sing 1.53 N N
13 C29 C32 C C sing 1.53 N N
14 C30 H303 C H sing 1.09 N N
15 C30 H302 C H sing 1.09 N N
16 C30 H301 C H sing 1.09 N N
17 C31 H313 C H sing 1.09 N N
18 C31 H312 C H sing 1.09 N N
19 C31 H311 C H sing 1.09 N N
20 C32 O33 C O sing 1.43 N N
21 C32 C34 C C sing 1.51 N N
22 C32 H32 C H sing 1.09 N N
23 O33 H33 O H sing 0.97 N N
24 C34 O35 C O doub 1.21 N N
25 C34 N36 C N sing 1.35 N N
26 N36 C37 N C sing 1.47 N N
27 N36 H36 N H sing 0.97 N N
28 C37 C38 C C sing 1.53 N N
29 C37 H372 C H sing 1.09 N N
30 C37 H371 C H sing 1.09 N N
31 C38 C39 C C sing 1.51 N N
32 C38 H382 C H sing 1.09 N N
33 C38 H381 C H sing 1.09 N N
34 C39 O40 C O doub 1.21 N N
35 C39 N41 C N sing 1.35 N N
36 N41 C42 N C sing 1.46 N N
37 N41 H41 N H sing 0.97 N N
38 C42 C43 C C sing 1.53 N N
39 C42 H422 C H sing 1.09 N N
40 C42 H421 C H sing 1.09 N N
41 C43 S44 C S sing 1.81 N N
42 C43 H431 C H sing 1.09 N N
43 C43 H432 C H sing 1.09 N N
44 S44 H44 S H sing 1.35 N N



PNS : Used in PDB Entries

Total Number of PDB Entries: 104
Ligand Code PDB Entry ID Type Total Distinct
PNS 1h1t Open in New Window Bound ligand 1 1
PNS 1od6 Open in New Window Bound ligand 1 1
PNS 1qjc Open in New Window Bound ligand 1 1
PNS 1vlh Open in New Window Bound ligand 6 1
PNS 2fq0 Open in New Window Bound ligand 1 1
PNS 2fq2 Open in New Window Bound ligand 1 1
PNS 2fva Open in New Window Bound ligand 1 1
PNS 2fvf Open in New Window Bound ligand 1 1
PNS 2k0x Open in New Window Bound ligand 1 1
PNS 2kr5 Open in New Window Bound ligand 1 1
PNS 2liw Open in New Window Bound ligand 1 1
PNS 2lki Open in New Window Bound ligand 1 1
PNS 2ll8 Open in New Window Bound ligand 1 1
PNS 2lml Open in New Window Bound ligand 1 1
PNS 2m5r Open in New Window Bound ligand 1 1
PNS 2n5h Open in New Window Bound ligand 1 1
PNS 3gzl Open in New Window Bound ligand 1 1
PNS 3gzm Open in New Window Bound ligand 2 1
PNS 3nbk Open in New Window Bound ligand 4 1
PNS 3rg2 Open in New Window Bound ligand 10 1
PNS 4bph Open in New Window Bound ligand 1 1
PNS 4h2s Open in New Window Bound ligand 2 1
PNS 4h2t Open in New Window Bound ligand 2 1
PNS 4h2u Open in New Window Bound ligand 2 1
PNS 4h2v Open in New Window Bound ligand 1 1
PNS 4h2w Open in New Window Bound ligand 2 1
PNS 4h2x Open in New Window Bound ligand 2 1
PNS 4h2y Open in New Window Bound ligand 2 1
PNS 4ihg Open in New Window Bound ligand 6 1
PNS 4ihh Open in New Window Bound ligand 6 1
PNS 4iz6 Open in New Window Bound ligand 2 1
PNS 4zjb Open in New Window Bound ligand 1 1
PNS 4zxh Open in New Window Bound ligand 1 1
PNS 4zxi Open in New Window Bound ligand 1 1
PNS 5czd Open in New Window Bound ligand 1 1
PNS 5ejd Open in New Window Bound ligand 8 1
PNS 5es9 Open in New Window Bound ligand 1 1
PNS 5isx Open in New Window Bound ligand 2 1
PNS 5jdx Open in New Window Bound ligand 1 1
PNS 5kp7 Open in New Window Bound ligand 1 1
PNS 5kp8 Open in New Window Bound ligand 1 1
PNS 5lnk Open in New Window Bound ligand 1 1
PNS 5msv Open in New Window Bound ligand 4 1
PNS 5ool Open in New Window Bound ligand 1 1
PNS 5oom Open in New Window Bound ligand 1 1
PNS 5vcb Open in New Window Bound ligand 14 1
PNS 6cy8 Open in New Window Bound ligand 1 1
PNS 6mfy Open in New Window Bound ligand 1 1
PNS 6mfz Open in New Window Bound ligand 2 1
PNS 6n8e Open in New Window Bound ligand 1 1
PNS 6ql5 Open in New Window Bound ligand 6 1
PNS 6ql9 Open in New Window Bound ligand 6 1
PNS 6u5t Open in New Window Bound ligand 1 1
PNS 6u5u Open in New Window Bound ligand 1 1
PNS 6u5v Open in New Window Bound ligand 1 1
PNS 6vtj Open in New Window Bound ligand 1 1
PNS 6w98 Open in New Window Bound ligand 1 1
PNS 7a5h Open in New Window Bound ligand 1 1
PNS 7bvc Open in New Window Bound ligand 1 1
PNS 7bvg Open in New Window Bound ligand 1 1
PNS 7emy Open in New Window Bound ligand 2 1
PNS 7en1 Open in New Window Bound ligand 2 1
PNS 7en2 Open in New Window Bound ligand 2 1
PNS 7kvw Open in New Window Bound ligand 2 1
PNS 7kw2 Open in New Window Bound ligand 2 1
PNS 7nyw Open in New Window Bound ligand 2 1
PNS 7nyx Open in New Window Bound ligand 2 1
PNS 7nyy Open in New Window Bound ligand 2 1
PNS 7nyz Open in New Window Bound ligand 2 1
PNS 7nz0 Open in New Window Bound ligand 2 1
PNS 7nz2 Open in New Window Bound ligand 8 1
PNS 7nz3 Open in New Window Bound ligand 4 1
PNS 7nz4 Open in New Window Bound ligand 4 1
PNS 7o9k Open in New Window Bound ligand 1 1
PNS 7o9m Open in New Window Bound ligand 1 1
PNS 7oi6 Open in New Window Bound ligand 1 1
PNS 7oi7 Open in New Window Bound ligand 1 1
PNS 7oi8 Open in New Window Bound ligand 1 1
PNS 7oi9 Open in New Window Bound ligand 1 1
PNS 7oic Open in New Window Bound ligand 1 1
PNS 7oid Open in New Window Bound ligand 1 1
PNS 7oie Open in New Window Bound ligand 1 1
PNS 7pd3 Open in New Window Bound ligand 1 1
PNS 7r49 Open in New Window Bound ligand 1 1
PNS 7rlt Open in New Window Bound ligand 4 1
PNS 7rlu Open in New Window Bound ligand 4 1
PNS 7s6c Open in New Window Bound ligand 1 1
PNS 7vrs Open in New Window Bound ligand 1 1
PNS 7wrp Open in New Window Bound ligand 1 1
PNS 7x0f Open in New Window Bound ligand 4 1
PNS 7yn3 Open in New Window Bound ligand 2 1
PNS 7yy0 Open in New Window Bound ligand 2 1
PNS 7yy1 Open in New Window Bound ligand 3 1
PNS 8a7z Open in New Window Bound ligand 1 1
PNS 8ahq Open in New Window Bound ligand 2 1
PNS 8aig Open in New Window Bound ligand 1 1
PNS 8all Open in New Window Bound ligand 1 1
PNS 8cuy Open in New Window Bound ligand 1 1
PNS 8i8e Open in New Window Bound ligand 6 1
PNS 8jbr Open in New Window Bound ligand 1 1
PNS 8psf Open in New Window Bound ligand 1 1
PNS 8psj Open in New Window Bound ligand 1 1
PNS 8psm Open in New Window Bound ligand 1 1
PNS 8psp Open in New Window Bound ligand 1 1