Chemical Components in the PDB

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P70 : Summary

Code

P70

One-letter code

X

Molecule name

(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-phenylalanine

Systematic names

ProgramVersionName
ACDLabs 12.01 (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-phenylalanine
OpenEye OEToolkits 2.0.6 (2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-phenyl-propanoic acid

Formula

C17 H19 N2 O7 P

Formal charge

0

Molecular weight

394.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(O)C(\N=C\c1c(c(C)ncc1COP(O)(O)=O)O)Cc2ccccc2
SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](Cc2ccccc2)C(O)=O)c1O
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(Cc2ccccc2)C(=O)O)O
Canonical SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](Cc2ccccc2)C(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](Cc2ccccc2)C(=O)O)O

IUPAC InChI

InChI=1S/C17H19N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8-9,15,20H,7,10H2,1H3,(H,21,22)(H2,23,24,25)/b19-9+/t15-/m0/s1

IUPAC InChI key

HMZRFMUDSWAGSO-OMPOGXFXSA-N
P70

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-22

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned



P70 : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C1 N N N 0 3.626 -0.118 -2.471
2 C03 C C2 S N N 0 2.918 0.475 -1.28
3 C05 C C3 N N N 0 0.783 -0.342 -0.584
4 C06 C C4 N Y N 0 -0.084 -1.365 0.033
5 C07 C C5 N Y N 0 0.454 -2.561 0.535
6 C08 C C6 N Y N 0 -0.402 -3.492 1.106
7 C09 C C7 N N N 0 0.157 -4.781 1.65
8 C11 C C8 N Y N 0 -2.24 -2.15 0.723
9 C12 C C9 N Y N 0 -1.467 -1.168 0.14
10 C13 C C10 N N N 0 -2.1 0.098 -0.375
11 C20 C C11 N N N 0 3.952 0.951 -0.257
12 C21 C C12 N Y N 0 3.25 1.654 0.876
13 C22 C C13 N Y N 0 3.022 3.016 0.81
14 C23 C C14 N Y N 0 2.378 3.66 1.849
15 C24 C C15 N Y N 0 1.963 2.943 2.955
16 C25 C C16 N Y N 0 2.19 1.581 3.022
17 C26 C C17 N Y N 0 2.83 0.936 1.98
18 N04 N N1 N N N 0 2.058 -0.54 -0.668
19 N10 N N2 N Y N 0 -1.697 -3.263 1.178
20 O01 O O1 N N N 0 4.477 0.632 -3.188
21 O14 O O2 N N N 0 -3.51 0.052 -0.148
22 O16 O O3 N N N 0 -4.521 1.383 -2.177
23 O17 O O4 N N N 0 -5.993 0.912 -0.051
24 O18 O O5 N N N 0 -4.043 2.513 0.029
25 O19 O O6 N N N 0 1.787 -2.802 0.463
26 O27 O O7 N N N 0 3.432 -1.271 -2.777
27 P15 P P1 N N N 0 -4.507 1.243 -0.574
28 H031 H H1 N N N 0 2.31 1.32 -1.602
29 H051 H H2 N N N 0 0.352 0.572 -0.965
30 H091 H H4 N N N 0 0.421 -4.648 2.7
31 H093 H H5 N N N 0 -0.592 -5.569 1.561
32 H092 H H6 N N N 0 1.046 -5.059 1.084
33 H111 H H7 N N N 0 -3.307 -2.007 0.804
34 H131 H H9 N N N 0 -1.676 0.956 0.147
35 H132 H H10 N N N 0 -1.908 0.193 -1.444
36 H202 H H11 N N N 0 4.501 0.093 0.132
37 H201 H H12 N N N 0 4.647 1.64 -0.737
38 H221 H H13 N N N 0 3.347 3.576 -0.055
39 H231 H H14 N N N 0 2.201 4.724 1.798
40 H241 H H15 N N N 0 1.46 3.447 3.768
41 H251 H H16 N N N 0 1.865 1.021 3.886
42 H261 H H17 N N N 0 3.004 -0.129 2.03
43 H4 H H20 N N N 0 4.911 0.207 -3.94
44 H5 H H21 N N N 0 -4.815 0.586 -2.639
45 H6 H H22 N N N 0 -6.648 1.588 -0.272
46 H1 H H19 N N N 0 2.285 -2.49 1.231



P70 : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O18 P15 O P doub 1.48 N N
2 O16 P15 O P sing 1.61 N N
3 P15 O17 P O sing 1.61 N N
4 P15 O14 P O sing 1.61 N N
5 O14 C13 O C sing 1.43 N N
6 C13 C12 C C sing 1.51 N N
7 C12 C11 C C doub 1.38 N Y
8 C12 C06 C C sing 1.4 N Y
9 C11 N10 C N sing 1.32 N Y
10 C20 C21 C C sing 1.51 N N
11 C20 C03 C C sing 1.53 N N
12 C05 C06 C C sing 1.48 N N
13 C05 N04 C N doub 1.29 N N
14 C22 C21 C C doub 1.38 N Y
15 C22 C23 C C sing 1.38 N Y
16 C06 C07 C C doub 1.4 N Y
17 C21 C26 C C sing 1.38 N Y
18 C23 C24 C C doub 1.38 N Y
19 C03 N04 C N sing 1.46 N N
20 C03 C02 C C sing 1.51 N N
21 N10 C08 N C doub 1.32 N Y
22 C26 C25 C C doub 1.38 N Y
23 C24 C25 C C sing 1.38 N Y
24 C07 C08 C C sing 1.39 N Y
25 C07 O19 C O sing 1.36 N N
26 C08 C09 C C sing 1.51 N N
27 C02 O27 C O doub 1.21 N N
28 C02 O01 C O sing 1.34 N N
29 C03 H031 C H sing 1.09 N N
30 C05 H051 C H sing 1.08 N N
31 C09 H091 C H sing 1.09 N N
32 C09 H093 C H sing 1.09 N N
33 C09 H092 C H sing 1.09 N N
34 C11 H111 C H sing 1.08 N N
35 C13 H131 C H sing 1.09 N N
36 C13 H132 C H sing 1.09 N N
37 C20 H202 C H sing 1.09 N N
38 C20 H201 C H sing 1.09 N N
39 C22 H221 C H sing 1.08 N N
40 C23 H231 C H sing 1.08 N N
41 C24 H241 C H sing 1.08 N N
42 C25 H251 C H sing 1.08 N N
43 C26 H261 C H sing 1.08 N N
44 O01 H4 O H sing 0.97 N N
45 O16 H5 O H sing 0.97 N N
46 O17 H6 O H sing 0.97 N N
47 O19 H1 O H sing 0.97 N N



P70 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
P70 6dur Open in New Window Bound ligand 1 1
P70 6dvx Open in New Window Bound ligand 1 1