Chemical Components in the PDB

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U6C : Summary

Code

U6C

One-letter code

X

Molecule name

(5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine
OpenEye OEToolkits 2.0.7 ~{N}-(2-morpholin-4-ylethyl)-5-[5-[(phenylmethyl)amino]pyridin-3-yl]-1~{H}-indazol-3-amine

Formula

C25 H28 N6 O

Formal charge

0

Molecular weight

428.529 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(CCN1CCOCC1)c1n[NH]c2ccc(cc21)c1cc(NCc2ccccc2)cnc1
SMILES CACTVS 3.385 C(CN1CCOCC1)Nc2n[nH]c3ccc(cc23)c4cncc(NCc5ccccc5)c4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNc2cc(cnc2)c3ccc4c(c3)c(n[nH]4)NCCN5CCOCC5
Canonical SMILES CACTVS 3.385 C(CN1CCOCC1)Nc2n[nH]c3ccc(cc23)c4cncc(NCc5ccccc5)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNc2cc(cnc2)c3ccc4c(c3)c(n[nH]4)NCCN5CCOCC5

IUPAC InChI

InChI=1S/C25H28N6O/c1-2-4-19(5-3-1)16-28-22-14-21(17-26-18-22)20-6-7-24-23(15-20)25(30-29-24)27-8-9-31-10-12-32-13-11-31/h1-7,14-15,17-18,28H,8-13,16H2,(H2,27,29,30)

IUPAC InChI key

APHWGSVGTCKPNA-UHFFFAOYSA-N
U6C

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-05

Last modified at

2022-09-02

Status

Released

Obsoleted

Not Assigned