Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

P4J : Summary

Code

P4J

One-letter code

X

Molecule name

[(2~{R},3~{R},4~{R},5~{S})-2-(5-azanylimidazol-1-yl)-4-[[bis(oxidanyl)-[tris(oxidanyl)vanadiooxy]vanadio]oxy-bis(oxidanyl)vanadio]oxy-5-[[bis(oxidanyl)-[tris(oxidanyl)vanadiooxy]vanadio]oxymethyl]oxolan-3-yl]oxy-tris(oxidanyl)vanadium

Systematic names

ProgramVersionName
ACDLabs 12.01 vanadium(4+) hydroxide dihydroxy(dioxido)vanadium (2R,3R,4R,5S)-2-(1H-imidazol-1-yl)-5-(oxidomethyl)tetrahydrofuran-3,4-diolate trihydroxy(oxido)vanadium (4:10:1:1:1) (non-preferred name)
OpenEye OEToolkits 2.0.7 [bis($l^{1}-oxidanyl)-[tris($l^{1}-oxidanyl)vanadiooxy]vanadio]oxy-[(2~{S},3~{R},4~{R},5~{R})-2-[[bis($l^{1}-oxidanyl)-[tris($l^{1}-oxidanyl)vanadiooxy]vanadio]oxymethyl]-5-imidazol-1-yl-4-[tris($l^{1}-oxidanyl)vanadiooxy]oxolan-3-yl]oxy-bis($l^{1}-oxidanyl)vanadium

Formula

C8 H9 N2 O22 V6

Formal charge

0

Molecular weight

790.806 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(C(O[V](O)(O)O)C(O[V](O)(O)O[V](O)(O)O[V](O)(O)O)C(CO[V](O)(O)O[V](O)(O)O)O1)n2ccnc2
SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V]OC[CH]1O[CH]([CH](O[V])[CH]1O[V]O[V]O[V])n2ccnc2
SMILES OpenEye OEToolkits 2.0.7 c1cn(cn1)C2C(C(C(O2)CO[V]([O])([O])O[V]([O])([O])[O])O[V]([O])([O])O[V]([O])([O])O[V]([O])([O])[O])O[V]([O])([O])[O]
Canonical SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V]OC[C@@H]1O[C@H]([C@H](O[V])[C@@H]1O[V]O[V]O[V])n2ccnc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cn(cn1)[C@H]2[C@@H]([C@@H]([C@@H](O2)CO[V]([O])([O])O[V]([O])([O])[O])O[V]([O])([O])O[V]([O])([O])O[V]([O])([O])[O])O[V]([O])([O])[O]

IUPAC InChI

InChI=1S/C8H9N2O4.15H2O.3O.6V/c11-3-5-6(12)7(13)8(14-5)10-2-1-9-4-10;;;;;;;;;;;;;;;;;;;;;;;;/h1-2,4-8H,3H2;15*1H2;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;;;+2;4*+3;+4/p-15/t5-,6+,7+,8+;;;;;;;;;;;;;;;;;;;;;;;;/m0......................../s1

IUPAC InChI key

OAPMYOKMHVXLOA-RERAPKNWSA-A
P4J

wwPDB Information

Atom count

47 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-30

Last modified at

2020-05-18

Status

Released

Obsoleted

Not Assigned



P4J : Atoms of Molecule

Total Number of Atoms: 47
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 R N N 0
2 C02 C C2 R N N 0
3 C06 C C6 N Y N 0
4 C03 C C3 R N N 0
5 C04 C C4 N Y N 0
6 C05 C C5 S N N 0
7 C07 C C7 N N N 0
8 C08 C C8 N Y N 0
9 N02 N N2 N Y N 0
10 N03 N N3 N Y N 0
11 O01 O O1 N N N 0
12 O02 O O2 N N N 0
13 O03 O O3 N N N 0
14 O04 O O4 N N N 0
15 O05 O O5 N N N 0
16 O06 O O6 N N N 0
17 O07 O O7 N N N 0
18 O10 O O10 N N N 0
19 O08 O O8 N N N 0
20 O09 O O9 N N N 0
21 O11 O O11 N N N 0
22 O12 O O12 N N N 0
23 O13 O O13 N N N 0
24 O14 O O14 N N N 0
25 O15 O O15 N N N 0
26 O16 O O16 N N N 0
27 O17 O O17 N N N 0
28 O18 O O18 N N N 0
29 O19 O O19 N N N 0
30 O20 O O20 N N N 0
31 O21 O O21 N N N 0
32 O22 O O22 N N N 0
33 V01 V V1 N N N 0
34 V02 V V2 N N N 0
35 V03 V V3 N N N 0
36 V04 V V4 N N N 0
37 V05 V V5 N N N 0
38 V06 V V6 N N N 0
39 H1 H H1 N N N 0
40 H2 H H2 N N N 0
41 H3 H H3 N N N 0
42 H4 H H4 N N N 0
43 H5 H H5 N N N 0
44 H6 H H6 N N N 0
45 H7 H H7 N N N 0
46 H8 H H8 N N N 0
47 H9 H H9 N N N 0



P4J : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C06 N02 C N sing N Y
2 C06 C04 C C doub N Y
3 N02 C08 N C doub N Y
4 C04 N03 C N sing N Y
5 C08 N03 C N sing N Y
6 N03 C01 N C sing N N
7 O05 V01 O V sing N N
8 O03 C01 O C sing N N
9 O03 C05 O C sing N N
10 C01 C02 C C sing N N
11 O17 V05 O V sing N N
12 O06 V01 O V sing N N
13 V01 O07 V O sing N N
14 V01 O04 V O sing N N
15 O18 V05 O V sing N N
16 V05 O01 V O sing N N
17 V05 O19 V O sing N N
18 C02 O01 C O sing N N
19 C02 C03 C C sing N N
20 O07 V06 O V sing N N
21 C05 C07 C C sing N N
22 C05 C03 C C sing N N
23 O04 C07 O C sing N N
24 O20 V06 O V sing N N
25 C03 O02 C O sing N N
26 V06 O22 V O sing N N
27 V06 O21 V O sing N N
28 O02 V02 O V sing N N
29 O08 V02 O V sing N N
30 V02 O09 V O sing N N
31 V02 O10 V O sing N N
32 O12 V03 O V sing N N
33 O10 V03 O V sing N N
34 V03 O11 V O sing N N
35 V03 O13 V O sing N N
36 O13 V04 O V sing N N
37 O16 V04 O V sing N N
38 O14 V04 O V sing N N
39 V04 O15 V O sing N N
40 C01 H1 C H sing N N
41 C02 H2 C H sing N N
42 C03 H3 C H sing N N
43 C05 H4 C H sing N N
44 C06 H5 C H sing N N
45 C07 H6 C H sing N N
46 C07 H7 C H sing N N
47 C08 H8 C H sing N N
48 C04 H9 C H sing N N



P4J : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
P4J 6py9 Open in New Window Bound ligand 1 1