Chemical Components in the PDB

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5MA : Summary

Code

5MA

One-letter code

X

Molecule name

1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine
OpenEye OEToolkits 1.7.2 [2,5-bis(chloranyl)-3-[5-chloranyl-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzotriazol-4-yl]oxy-phenyl]methanamine

Formula

C20 H14 Cl3 N7 O

Formal charge

0

Molecular weight

474.73 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc5cc(Oc4c(Cl)ccc1c4nnn1Cc2c3cccnc3nn2)c(Cl)c(c5)CN
SMILES CACTVS 3.370 NCc1cc(Cl)cc(Oc2c(Cl)ccc3n(Cc4[nH]nc5ncccc45)nnc23)c1Cl
SMILES OpenEye OEToolkits 1.7.2 c1cc2c([nH]nc2nc1)Cn3c4ccc(c(c4nn3)Oc5cc(cc(c5Cl)CN)Cl)Cl
Canonical SMILES CACTVS 3.370 NCc1cc(Cl)cc(Oc2c(Cl)ccc3n(Cc4[nH]nc5ncccc45)nnc23)c1Cl
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc2c([nH]nc2nc1)Cn3c4ccc(c(c4nn3)Oc5cc(cc(c5Cl)CN)Cl)Cl

IUPAC InChI

InChI=1S/C20H14Cl3N7O/c21-11-6-10(8-24)17(23)16(7-11)31-19-13(22)3-4-15-18(19)27-29-30(15)9-14-12-2-1-5-25-20(12)28-26-14/h1-7H,8-9,24H2,(H,25,26,28)

IUPAC InChI key

CUYHWBGVPXGMKQ-UHFFFAOYSA-N
5MA

wwPDB Information

Atom count

45 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-22

Last modified at

2011-10-21

Status

Released

Obsoleted

Not Assigned