Chemical Components in the PDB

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7AU : Summary

Code

7AU

One-letter code

X

Molecule name

(4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)methanol
OpenEye OEToolkits 2.0.6 [4-[4-chloranyl-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol

Formula

C25 H25 Cl N4 O

Formal charge

0

Molecular weight

432.945 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CNCCN1c2ccc(cc2)c4n(C)c3c(c(ccn3)Cl)c4c5ccc(cc5)CO
SMILES CACTVS 3.385 Cn1c2nccc(Cl)c2c(c3ccc(CO)cc3)c1c4ccc(cc4)N5CCNCC5
SMILES OpenEye OEToolkits 2.0.6 Cn1c(c(c2c1nccc2Cl)c3ccc(cc3)CO)c4ccc(cc4)N5CCNCC5
Canonical SMILES CACTVS 3.385 Cn1c2nccc(Cl)c2c(c3ccc(CO)cc3)c1c4ccc(cc4)N5CCNCC5
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1c(c(c2c1nccc2Cl)c3ccc(cc3)CO)c4ccc(cc4)N5CCNCC5

IUPAC InChI

InChI=1S/C25H25ClN4O/c1-29-24(19-6-8-20(9-7-19)30-14-12-27-13-15-30)22(18-4-2-17(16-31)3-5-18)23-21(26)10-11-28-25(23)29/h2-11,27,31H,12-16H2,1H3

IUPAC InChI key

LGVBWTYRZTXNEO-UHFFFAOYSA-N
7AU

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-26

Last modified at

2017-10-06

Status

Released

Obsoleted

Not Assigned