Chemical Components in the PDB

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ZEA : Summary

Code

ZEA

One-letter code

X

Molecule name

(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol

Synonyms

TRANS-ZEATIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol
OpenEye OEToolkits 1.5.0 (E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol

Formula

C10 H13 N5 O

Formal charge

0

Molecular weight

219.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(ncn1)c(nc2)NC\C=C(/C)CO
SMILES CACTVS 3.385 CC(CO)=CCNc1ncnc2[nH]cnc12
SMILES OpenEye OEToolkits 1.7.5 CC(=CCNc1c2c([nH]cn2)ncn1)CO
Canonical SMILES CACTVS 3.385 CC(/CO)=C\CNc1ncnc2[nH]cnc12
Canonical SMILES OpenEye OEToolkits 1.7.5 C/C(=C\CNc1c2c([nH]cn2)ncn1)/CO

IUPAC InChI

InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+

IUPAC InChI key

UZKQTCBAMSWPJD-FARCUNLSSA-N
ZEA

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-23

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



ZEA : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O16 O O16 N N N 0 4.821 1.646 -0.569
2 C14 C C14 N N N 0 4.963 0.547 0.334
3 C13 C C13 N N N 0 3.725 -0.311 0.278
4 C15 C C15 N N N 0 3.622 -1.542 1.141
5 C12 C C12 N N N 0 2.738 0.014 -0.52
6 C11 C C11 N N N 0 1.452 -0.771 -0.486
7 N10 N N10 N N N 0 0.328 0.142 -0.265
8 C6 C C6 N Y N 0 -0.962 -0.352 -0.195
9 C5 C C5 N Y N 0 -2.052 0.51 0.016
10 N9 N N9 N Y N 0 -2.19 1.846 0.191
11 C4 C C4 N Y N 0 -3.339 -0.051 0.077
12 N7 N N7 N Y N 0 -4.199 0.997 0.288
13 C8 C C8 N Y N 0 -3.449 2.134 0.35
14 N3 N N3 N Y N 0 -3.478 -1.365 -0.067
15 C2 C C2 N Y N 0 -2.428 -2.134 -0.264
16 N1 N N1 N Y N 0 -1.201 -1.652 -0.333
17 H16 H H16 N N N 0 5.582 2.242 -0.585
18 H141 H 1H14 N N N 0 5.83 -0.048 0.048
19 H142 H 2H14 N N N 0 5.098 0.924 1.347
20 H151 H 1H15 N N N 0 4.565 -1.698 1.665
21 H152 H 2H15 N N N 0 2.82 -1.41 1.868
22 H153 H 3H15 N N N 0 3.407 -2.408 0.515
23 H12 H H12 N N N 0 2.847 0.843 -1.203
24 H111 H 1H11 N N N 0 1.317 -1.29 -1.435
25 H112 H 2H11 N N N 0 1.493 -1.5 0.324
26 H10 H H10 N N N 0 0.489 1.094 -0.167
27 H7 H H7 N N N 0 -5.163 0.94 0.377
28 H8 H H8 N N N 0 -3.842 3.127 0.509
29 H2 H H2 N N N 0 -2.576 -3.197 -0.377



ZEA : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O16 C14 O C sing 1.43 N N
2 O16 H16 O H sing 0.97 N N
3 C14 C13 C C sing 1.51 N N
4 C14 H141 C H sing 1.09 N N
5 C14 H142 C H sing 1.09 N N
6 C13 C15 C C sing 1.51 N N
7 C13 C12 C C doub 1.31 E N
8 C15 H151 C H sing 1.09 N N
9 C15 H152 C H sing 1.09 N N
10 C15 H153 C H sing 1.09 N N
11 C12 C11 C C sing 1.51 N N
12 C12 H12 C H sing 1.08 N N
13 C11 N10 C N sing 1.46 N N
14 C11 H111 C H sing 1.09 N N
15 C11 H112 C H sing 1.09 N N
16 N10 C6 N C sing 1.38 N N
17 N10 H10 N H sing 0.97 N N
18 C6 C5 C C doub 1.41 N Y
19 C6 N1 C N sing 1.33 N Y
20 C5 N9 C N sing 1.35 N Y
21 C5 C4 C C sing 1.41 N Y
22 N9 C8 N C doub 1.3 N Y
23 C4 N7 C N sing 1.37 N Y
24 C4 N3 C N doub 1.33 N Y
25 N7 C8 N C sing 1.36 N Y
26 N7 H7 N H sing 0.97 N N
27 C8 H8 C H sing 1.08 N N
28 N3 C2 N C sing 1.32 N Y
29 C2 N1 C N doub 1.32 N Y
30 C2 H2 C H sing 1.08 N N



ZEA : Used in PDB Entries

Total Number of PDB Entries: 12
Ligand Code PDB Entry ID Type Total Distinct
ZEA 1w1r Open in New Window Bound ligand 1 1
ZEA 2flh Open in New Window Bound ligand 9 1
ZEA 2qim Open in New Window Bound ligand 4 1
ZEA 3c0v Open in New Window Bound ligand 6 1
ZEA 3d7w Open in New Window Bound ligand 1 1
ZEA 3t4l Open in New Window Bound ligand 2 1
ZEA 3t4q Open in New Window Bound ligand 2 1
ZEA 4jhg Open in New Window Bound ligand 1 1
ZEA 4ryv Open in New Window Bound ligand 5 1
ZEA 5mxw Open in New Window Bound ligand 1 1
ZEA 8iro Open in New Window Bound ligand 2 1
ZEA 8wmq Open in New Window Bound ligand 2 1