Chemical Components in the PDB

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O1Q : Summary

Code

O1Q

One-letter code

X

Molecule name

4-chloranyl-1-(1~{H}-indazol-6-yl)-6-[2-(3-methylphenyl)pyrazol-3-yl]benzotriazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-chloranyl-1-(1~{H}-indazol-6-yl)-6-[2-(3-methylphenyl)pyrazol-3-yl]benzotriazole

Formula

C23 H16 Cl N7

Formal charge

0

Molecular weight

425.873 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cccc(c1)n2nccc2c3cc(Cl)c4nnn(c5ccc6cn[nH]c6c5)c4c3
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)n2c(ccn2)c3cc4c(c(c3)Cl)nnn4c5ccc6cn[nH]c6c5
Canonical SMILES CACTVS 3.385 Cc1cccc(c1)n2nccc2c3cc(Cl)c4nnn(c5ccc6cn[nH]c6c5)c4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)n2c(ccn2)c3cc4c(c(c3)Cl)nnn4c5ccc6cn[nH]c6c5

IUPAC InChI

InChI=1S/C23H16ClN7/c1-14-3-2-4-17(9-14)30-21(7-8-26-30)16-10-19(24)23-22(11-16)31(29-28-23)18-6-5-15-13-25-27-20(15)12-18/h2-13H,1H3,(H,25,27)

IUPAC InChI key

CSVTXOXVXICQEG-UHFFFAOYSA-N
O1Q

wwPDB Information

Atom count

47 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-21

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned