Chemical Components in the PDB

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N7Z : Summary

Code

N7Z

One-letter code

X

Molecule name

~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(3-oxidanylpropoxy)phenyl]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(3-oxidanylpropoxy)phenyl]propanamide

Formula

C30 H29 Cl N6 O4

Formal charge

0

Molecular weight

573.042 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)Nc1cc(ccc1OCCCO)c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)Nc1cc(ccc1OCCCO)c2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)Cl)OCc5ccccn5
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1cc(ccc1OCCCO)c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)Nc1cc(ccc1OCCCO)c2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)Cl)OCc5ccccn5

IUPAC InChI

InChI=1S/C30H29ClN6O4/c1-2-27(39)37-24-14-19(7-9-26(24)40-13-5-12-38)22-16-33-29-28(22)30(35-18-34-29)36-20-8-10-25(23(31)15-20)41-17-21-6-3-4-11-32-21/h3-4,6-11,14-16,18,38H,2,5,12-13,17H2,1H3,(H,37,39)(H2,33,34,35,36)

IUPAC InChI key

FIXWLDLWQJFGNR-UHFFFAOYSA-N
N7Z

wwPDB Information

Atom count

70 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-14

Last modified at

2020-09-25

Status

Released

Obsoleted

Not Assigned