Chemical Components in the PDB

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KC7 : Summary

Code

KC7

One-letter code

X

Molecule name

(1R,2S,3R,5R)-3-((5-(benzyloxy)quinazolin-4-yl)amino)-5-(hydroxymethyl)cyclopentane-1,2-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-phenylmethoxyquinazolin-4-yl)amino]cyclopentane-1,2-diol

Formula

C21 H23 N3 O4

Formal charge

0

Molecular weight

381.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1C[CH](Nc2ncnc3cccc(OCc4ccccc4)c23)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)COc2cccc3c2c(ncn3)NC4CC(C(C4O)O)CO
Canonical SMILES CACTVS 3.385 OC[C@H]1C[C@@H](Nc2ncnc3cccc(OCc4ccccc4)c23)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)COc2cccc3c2c(ncn3)N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)CO

IUPAC InChI

InChI=1S/C21H23N3O4/c25-10-14-9-16(20(27)19(14)26)24-21-18-15(22-12-23-21)7-4-8-17(18)28-11-13-5-2-1-3-6-13/h1-8,12,14,16,19-20,25-27H,9-11H2,(H,22,23,24)/t14-,16-,19-,20+/m1/s1

IUPAC InChI key

CFXPBFZKXXQRCM-FCNFAXOHSA-N
KC7

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-22

Last modified at

2016-09-30

Status

Released

Obsoleted

Not Assigned