Chemical Components in the PDB

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4IK : Summary

Code

4IK

One-letter code

X

Molecule name

(2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid (non-preferred name)
OpenEye OEToolkits 1.7.6 (2S,5S)-5-(aminomethyl)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-azanyl-hexanoic acid

Formula

C16 H25 N7 O5

Formal charge

0

Molecular weight

395.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CCC(CN)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.370 NC[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.7.6 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)CN)O)O)N
Canonical SMILES CACTVS 3.370 NC[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)CN)O)O)N

IUPAC InChI

InChI=1S/C16H25N7O5/c17-4-7(1-2-8(18)16(26)27)3-9-11(24)12(25)15(28-9)23-6-22-10-13(19)20-5-21-14(10)23/h5-9,11-12,15,24-25H,1-4,17-18H2,(H,26,27)(H2,19,20,21)/t7-,8-,9+,11+,12+,15+/m0/s1

IUPAC InChI key

CPUNUFGYWFHFOF-TVDBPQCTSA-N
4IK

wwPDB Information

Atom count

53 (28 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-07

Last modified at

2013-02-08

Status

Released

Obsoleted

Not Assigned