Chemical Components in the PDB

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SZW : Summary

Code

SZW

One-letter code

X

Molecule name

3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile

Formula

C19 H21 Cl N6

Formal charge

0

Molecular weight

368.863 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN([CH]1CCCN(CCC#N)C1)c2ncnc3[nH]c4cc(Cl)ccc4c23
SMILES OpenEye OEToolkits 2.0.7 CN(c1c2c3ccc(cc3[nH]c2ncn1)Cl)C4CCCN(C4)CCC#N
Canonical SMILES CACTVS 3.385 CN([C@H]1CCCN(CCC#N)C1)c2ncnc3[nH]c4cc(Cl)ccc4c23
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(c1c2c3ccc(cc3[nH]c2ncn1)Cl)[C@H]4CCCN(C4)CCC#N

IUPAC InChI

InChI=1S/C19H21ClN6/c1-25(14-4-2-8-26(11-14)9-3-7-21)19-17-15-6-5-13(20)10-16(15)24-18(17)22-12-23-19/h5-6,10,12,14H,2-4,8-9,11H2,1H3,(H,22,23,24)/t14-/m0/s1

IUPAC InChI key

DLORPOXOKVMFDB-AWEZNQCLSA-N
SZW

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-08

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned