Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

A1H4G : Summary

Code

A1H4G

One-letter code

X

Molecule name

3-[4-chloranyl-2-(1H-pyrazol-4-ylmethyl)indazol-5-yl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[4-chloranyl-2-(1~{H}-pyrazol-4-ylmethyl)indazol-5-yl]-5-methyl-6-(piperazin-1-ylmethyl)-1~{H}-pyrrolo[3,2-b]pyridine

Formula

C24 H25 Cl N8

Formal charge

0

Molecular weight

460.962 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1nc2c([nH]cc2c3ccc4nn(Cc5c[nH]nc5)cc4c3Cl)cc1CN6CCNCC6
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc2c(n1)c(c[nH]2)c3ccc4c(c3Cl)cn(n4)Cc5c[nH]nc5)CN6CCNCC6
Canonical SMILES CACTVS 3.385 Cc1nc2c([nH]cc2c3ccc4nn(Cc5c[nH]nc5)cc4c3Cl)cc1CN6CCNCC6
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc2c(n1)c(c[nH]2)c3ccc4c(c3Cl)cn(n4)Cc5c[nH]nc5)CN6CCNCC6

IUPAC InChI

InChI=1S/C24H25ClN8/c1-15-17(13-32-6-4-26-5-7-32)8-22-24(30-15)19(11-27-22)18-2-3-21-20(23(18)25)14-33(31-21)12-16-9-28-29-10-16/h2-3,8-11,14,26-27H,4-7,12-13H2,1H3,(H,28,29)

IUPAC InChI key

BQVYWLIGMKFZMH-UHFFFAOYSA-N
A1H4G

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-02-14

Last modified at

2024-03-15

Status

Released

Obsoleted

Not Assigned