Chemical Components in the PDB

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6YB : Summary

Code

6YB

One-letter code

X

Molecule name

(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-carbamimidamidoethyl)amino]-2-azanyl-butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-carbamimidamidoethyl)amino]-2-azanyl-butanoic acid

Formula

C17 H28 N10 O5

Formal charge

0

Molecular weight

452.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CCN(CCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
SMILES OpenEye OEToolkits 2.0.5 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CCNC(=N)N)O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CCN(CCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 [H]/N=C(\N)/NCCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

IUPAC InChI

InChI=1S/C17H28N10O5/c18-8(16(30)31)1-3-26(4-2-22-17(20)21)5-9-11(28)12(29)15(32-9)27-7-25-10-13(19)23-6-24-14(10)27/h6-9,11-12,15,28-29H,1-5,18H2,(H,30,31)(H2,19,23,24)(H4,20,21,22)/t8-,9+,11+,12+,15+/m0/s1

IUPAC InChI key

JNOBHECZYPSIIL-OPYVMVOTSA-N
6YB

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

2016-07-22

Last modified at

2017-08-11

Status

Released

Obsoleted

Not Assigned