Chemical Components in the PDB

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KJQ : Summary

Code

KJQ

One-letter code

X

Molecule name

(2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol
OpenEye OEToolkits 1.7.6 (2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenyl-ethanol

Formula

C26 H21 N3 O2

Formal charge

0

Molecular weight

407.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)NC(c5ccccc5)CO
SMILES CACTVS 3.370 OC[CH](Nc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12)c5ccccc5
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5
Canonical SMILES CACTVS 3.370 OC[C@@H](Nc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5

IUPAC InChI

InChI=1S/C26H21N3O2/c30-16-21(18-10-4-1-5-11-18)29-25-23-22(19-12-6-2-7-13-19)24(20-14-8-3-9-15-20)31-26(23)28-17-27-25/h1-15,17,21,30H,16H2,(H,27,28,29)/t21-/m1/s1

IUPAC InChI key

CCGBAJCQZPJWCS-OAQYLSRUSA-N
KJQ

wwPDB Information

Atom count

52 (31 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