Chemical Components in the PDB

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1TM : Summary

Code

1TM

One-letter code

X

Molecule name

4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol
OpenEye OEToolkits 1.7.6 4-[3-azanyl-5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol

Formula

C15 H13 N3 O2

Formal charge

0

Molecular weight

267.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc3ccc(c2c(c1ccc(O)cc1)c(nn2)N)cc3
SMILES CACTVS 3.370 Nc1n[nH]c(c2ccc(O)cc2)c1c3ccc(O)cc3
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c([nH]nc2N)c3ccc(cc3)O)O
Canonical SMILES CACTVS 3.370 Nc1n[nH]c(c2ccc(O)cc2)c1c3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c([nH]nc2N)c3ccc(cc3)O)O

IUPAC InChI

InChI=1S/C15H13N3O2/c16-15-13(9-1-5-11(19)6-2-9)14(17-18-15)10-3-7-12(20)8-4-10/h1-8,19-20H,(H3,16,17,18)

IUPAC InChI key

SDULBSMUWSNMKJ-UHFFFAOYSA-N
1TM

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-30

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned



1TM : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAB C CAB N Y N 0 0.51 1.671 0.047
2 CAC C CAC N Y N 0 1.609 0.684 0.076
3 CAD C CAD N Y N 0 1.523 -0.434 0.909
4 CAE C CAE N Y N 0 2.549 -1.354 0.933
5 CAF C CAF N Y N 0 3.668 -1.169 0.131
6 CAG C CAG N Y N 0 3.758 -0.058 -0.698
7 CAH C CAH N Y N 0 2.733 0.863 -0.732
8 CAJ C CAJ N Y N 0 -0.848 1.393 -0.01
9 CAK C CAK N Y N 0 -1.529 2.629 -0.014
10 CAN C CAN N Y N 0 -1.468 0.047 -0.053
11 CAO C CAO N Y N 0 -2.266 -0.388 1.005
12 CAP C CAP N Y N 0 -2.846 -1.639 0.959
13 CAQ C CAQ N Y N 0 -2.636 -2.464 -0.137
14 CAR C CAR N Y N 0 -1.843 -2.033 -1.192
15 CAS C CAS N Y N 0 -1.26 -0.784 -1.153
16 H1 H H1 N N N 0 -2.434 0.255 1.856
17 H10 H H10 N N N 0 2.484 -2.218 1.576
18 H11 H H11 N N N 0 4.58 -2.793 -0.484
19 H12 H H12 N N N 0 4.63 0.082 -1.319
20 H13 H H13 N N N 0 2.802 1.724 -1.38
21 H2 H H2 N N N 0 -3.465 -1.977 1.778
22 H3 H H3 N N N 0 -4.086 -3.708 -0.586
23 H4 H H4 N N N 0 -1.681 -2.678 -2.043
24 H5 H H5 N N N 0 -0.643 -0.449 -1.974
25 H6 H H6 N N N 0 -3.499 2.024 -0.092
26 H7 H H7 N N N 0 -3.296 3.691 -0.058
27 H8 H H8 N N N 0 1.476 3.519 0.105
28 H9 H H9 N N N 0 0.653 -0.578 1.533
29 NAA N NAA N Y N 0 0.641 3.028 0.068
30 NAL N NAL N Y N 0 -0.64 3.591 0.033
31 NAM N NAM N N N 0 -2.916 2.799 -0.06
32 OAI O OAI N N N 0 4.678 -2.077 0.158
33 OAT O OAT N N N 0 -3.209 -3.695 -0.179



1TM : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAT CAQ O C sing 1.36 N N
2 CAP CAQ C C doub 1.39 N Y
3 CAP CAO C C sing 1.38 N Y
4 CAQ CAR C C sing 1.39 N Y
5 CAO CAN C C doub 1.39 N Y
6 CAR CAS C C doub 1.38 N Y
7 CAN CAS C C sing 1.39 N Y
8 CAN CAJ C C sing 1.48 N N
9 CAJ CAB C C doub 1.39 N Y
10 CAJ CAK C C sing 1.41 N Y
11 NAM CAK N C sing 1.4 N N
12 CAD CAE C C doub 1.38 N Y
13 CAD CAC C C sing 1.4 N Y
14 CAE CAF C C sing 1.39 N Y
15 CAC CAB C C sing 1.48 N N
16 CAC CAH C C doub 1.4 N Y
17 CAB NAA C N sing 1.36 N Y
18 CAK NAL C N doub 1.31 N Y
19 CAF CAG C C doub 1.39 N Y
20 CAF OAI C O sing 1.36 N N
21 CAH CAG C C sing 1.38 N Y
22 NAA NAL N N sing 1.4 N Y
23 CAO H1 C H sing 1.08 N N
24 CAP H2 C H sing 1.08 N N
25 OAT H3 O H sing 0.97 N N
26 CAR H4 C H sing 1.08 N N
27 CAS H5 C H sing 1.08 N N
28 NAM H6 N H sing 0.97 N N
29 NAM H7 N H sing 0.97 N N
30 CAD H9 C H sing 1.08 N N
31 CAE H10 C H sing 1.08 N N
32 OAI H11 O H sing 0.97 N N
33 CAG H12 C H sing 1.08 N N
34 CAH H13 C H sing 1.08 N N
35 NAA H8 N H sing 0.97 N N



1TM : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1TM 4ktf Open in New Window Bound ligand 1 1