Chemical Components in the PDB

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O1H : Summary

Code

O1H

One-letter code

X

Molecule name

4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile

Formula

C24 H15 Cl N8

Formal charge

0

Molecular weight

450.883 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cc(cc2n(nnc12)c3ccc4cn[nH]c4c3)c5ccnn5Cc6ccc(cc6)C#N
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1Cn2c(ccn2)c3cc4c(c(c3)Cl)nnn4c5ccc6cn[nH]c6c5)C#N
Canonical SMILES CACTVS 3.385 Clc1cc(cc2n(nnc12)c3ccc4cn[nH]c4c3)c5ccnn5Cc6ccc(cc6)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1Cn2c(ccn2)c3cc4c(c(c3)Cl)nnn4c5ccc6cn[nH]c6c5)C#N

IUPAC InChI

InChI=1S/C24H15ClN8/c25-20-9-18(22-7-8-28-32(22)14-16-3-1-15(12-26)2-4-16)10-23-24(20)30-31-33(23)19-6-5-17-13-27-29-21(17)11-19/h1-11,13H,14H2,(H,27,29)

IUPAC InChI key

WHTYOOSKWPNGMT-UHFFFAOYSA-N
O1H

wwPDB Information

Atom count

48 (33 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