Chemical Components in the PDB

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KJR : Summary

Code

KJR

One-letter code

X

Molecule name

N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]acetamide
OpenEye OEToolkits 1.7.6 N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]ethanamide

Formula

C28 H24 N4 O3

Formal charge

0

Molecular weight

464.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc5cccc(c1c3c(ncnc3oc1c2ccccc2)NC(c4ccccc4)CO)c5)C
SMILES CACTVS 3.370 CC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[CH](CO)c4ccccc4)c23)c5ccccc5
SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5
Canonical SMILES CACTVS 3.370 CC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5

IUPAC InChI

InChI=1S/C28H24N4O3/c1-18(34)31-22-14-8-13-21(15-22)24-25-27(32-23(16-33)19-9-4-2-5-10-19)29-17-30-28(25)35-26(24)20-11-6-3-7-12-20/h2-15,17,23,33H,16H2,1H3,(H,31,34)(H,29,30,32)/t23-/m1/s1

IUPAC InChI key

QTVUEQZXBRDKNW-HSZRJFAPSA-N
KJR

wwPDB Information

Atom count

59 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-25

Last modified at

2013-06-14

Status

Released

Obsoleted

Not Assigned