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