Chemical Components in the PDB

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KBJ : Summary

Code

KBJ

One-letter code

X

Molecule name

5'-O-[(2-phenylethyl)carbamoyl]guanosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-[(2-phenylethyl)carbamoyl]guanosine
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(2-phenylethyl)carbamate

Formula

C19 H22 N6 O6

Formal charge

0

Molecular weight

430.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(NCCc1ccccc1)(OCC4OC(n2c3c(nc2)C(NC(=N3)N)=O)C(C4O)O)=O
SMILES CACTVS 3.385 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](COC(=O)NCCc4ccccc4)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCNC(=O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O
Canonical SMILES CACTVS 3.385 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](COC(=O)NCCc4ccccc4)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCNC(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O

IUPAC InChI

InChI=1S/C19H22N6O6/c20-18-23-15-12(16(28)24-18)22-9-25(15)17-14(27)13(26)11(31-17)8-30-19(29)21-7-6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,26-27H,6-8H2,(H,21,29)(H3,20,23,24,28)/t11-,13-,14-,17-/m1/s1

IUPAC InChI key

QOLMNPPGFSBCCF-LSCFUAHRSA-N
KBJ

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-19

Last modified at

2019-09-13

Status

Released

Obsoleted

Not Assigned