Chemical Components in the PDB

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ZAB : Summary

Code

ZAB

One-letter code

X

Molecule name

(3-{(Z)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (3-{(Z)-[3-(aminomethyl)phenyl]diazenyl}phenyl)acetic acid
OpenEye OEToolkits 1.5.0 2-[3-[3-(aminomethyl)phenyl]diazenylphenyl]ethanoic acid

Formula

C15 H15 N3 O2

Formal charge

0

Molecular weight

269.299 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)Cc2cccc(\N=N/c1cccc(c1)CN)c2
SMILES CACTVS 3.341 NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)N=Nc2cccc(c2)CN)CC(=O)O
Canonical SMILES CACTVS 3.341 NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)N=Nc2cccc(c2)CN)CC(=O)O

IUPAC InChI

InChI=1S/C15H15N3O2/c16-10-12-4-2-6-14(8-12)18-17-13-5-1-3-11(7-13)9-15(19)20/h1-8H,9-10,16H2,(H,19,20)/b18-17-

IUPAC InChI key

RHNJRPYVLIXHAK-ZCXUNETKSA-N
ZAB

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



ZAB : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N N N N 0 -6.431 -0.695 -1.578
2 CA C CA N N N 0 -6.112 -0.671 -0.145
3 CB C CB N Y N 0 -4.834 0.098 0.072
4 CG2 C CG2 N Y N 0 -4.879 1.463 0.294
5 CD2 C CD2 N Y N 0 -3.711 2.177 0.494
6 CE C CE N Y N 0 -2.492 1.532 0.473
7 CD1 C CD1 N Y N 0 -2.438 0.154 0.249
8 CG1 C CG1 N Y N 0 -3.623 -0.562 0.054
9 NG N NG N N N 0 -1.234 -0.492 0.226
10 NI N NI N N N 0 -0.143 0.17 0.411
11 CI C CI N Y N 0 1.061 -0.476 0.388
12 CJ2 C CJ2 N Y N 0 1.115 -1.854 0.164
13 CK2 C CK2 N Y N 0 2.333 -2.499 0.142
14 CL C CL N Y N 0 3.502 -1.785 0.342
15 CK1 C CK1 N Y N 0 3.457 -0.42 0.565
16 CJ1 C CJ1 N Y N 0 2.246 0.24 0.583
17 CM C CM N N N 0 4.735 0.349 0.782
18 C C C N N N 0 5.259 0.836 -0.544
19 O O O N N N 0 6.395 1.549 -0.596
20 OXT O OXT N N N 0 4.656 0.586 -1.561
21 HN1 H 1HN N N N 0 -5.709 -1.239 -2.027
22 HG2 H HG2 N N N 0 -5.83 1.974 0.311
23 HN2 H 2HN N N N 0 -7.289 -1.217 -1.675
24 HA2 H 2HA N N N 0 -6.923 -0.188 0.4
25 HA3 H 3HA N N N 0 -5.988 -1.692 0.217
26 HD2 H HD2 N N N 0 -3.753 3.242 0.667
27 HE H HE N N N 0 -1.581 2.091 0.629
28 HG1 H HG1 N N N 0 -3.59 -1.627 -0.119
29 HJ2 H HJ2 N N N 0 0.203 -2.413 0.009
30 HK2 H HK2 N N N 0 2.376 -3.564 -0.031
31 HL H HL N N N 0 4.453 -2.295 0.324
32 HJ1 H HJ1 N N N 0 2.212 1.305 0.757
33 HM2 H 2HM N N N 0 4.54 1.202 1.431
34 HM3 H 3HM N N N 0 5.475 -0.301 1.248
35 HXT H HXT N N N 0



ZAB : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N CA N C sing 1.47 N N
2 N HN1 N H sing 1.01 N N
3 N HN2 N H sing 1.01 N N
4 CA CB C C sing 1.51 N N
5 CA HA2 C H sing 1.09 N N
6 CA HA3 C H sing 1.09 N N
7 CB CG2 C C sing 1.38 N Y
8 CB CG1 C C doub 1.38 N Y
9 CG2 CD2 C C doub 1.38 N Y
10 CG2 HG2 C H sing 1.08 N N
11 CD2 CE C C sing 1.38 N Y
12 CD2 HD2 C H sing 1.08 N N
13 CE CD1 C C doub 1.4 N Y
14 CE HE C H sing 1.08 N N
15 CD1 CG1 C C sing 1.4 N Y
16 CD1 NG C N sing 1.37 N N
17 CG1 HG1 C H sing 1.08 N N
18 NG NI N N doub 1.29 N N
19 NI CI N C sing 1.37 N N
20 CI CJ2 C C sing 1.4 N Y
21 CI CJ1 C C doub 1.4 N Y
22 CJ2 CK2 C C doub 1.38 N Y
23 CJ2 HJ2 C H sing 1.08 N N
24 CK2 CL C C sing 1.38 N Y
25 CK2 HK2 C H sing 1.08 N N
26 CL CK1 C C doub 1.38 N Y
27 CL HL C H sing 1.08 N N
28 CK1 CJ1 C C sing 1.38 N Y
29 CK1 CM C C sing 1.51 N N
30 CJ1 HJ1 C H sing 1.08 N N
31 CM C C C sing 1.51 N N
32 CM HM2 C H sing 1.09 N N
33 CM HM3 C H sing 1.09 N N
34 C O C O doub 1.34 N N
35 C OXT C O sing 1.21 N N
36 OXT HXT O H sing N N



ZAB : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
ZAB 2h3s Open in New Window Bound ligand 1 1
ZAB 2h4b Open in New Window Bound ligand 2 1