Chemical Components in the PDB

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YB5 : Summary

Code

YB5

One-letter code

X

Molecule name

5'-S-{3-[N'-(cyclohexylmethyl)carbamimidamido]propyl}-N-(3-phenylpropyl)-5'-thioadenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-S-{3-[N'-(cyclohexylmethyl)carbamimidamido]propyl}-N-(3-phenylpropyl)-5'-thioadenosine
OpenEye OEToolkits 2.0.7 1-[3-[[(2~{S},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]propyl]-3-(cyclohexylmethyl)guanidine

Formula

C30 H44 N8 O3 S

Formal charge

0

Molecular weight

596.787 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N=C(NCC1CCCCC1)NCCCSCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C1O
SMILES CACTVS 3.385 O[CH]1[CH](O)[CH](O[CH]1CSCCCNC(=N)NCC2CCCCC2)n3cnc4c(NCCCc5ccccc5)ncnc34
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CSCCCNC(=N)NCC5CCCCC5)O)O
Canonical SMILES CACTVS 3.385 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CSCCCNC(=N)NCC2CCCCC2)n3cnc4c(NCCCc5ccccc5)ncnc34
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/NCCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3NCCCc4ccccc4)O)O)\NCC5CCCCC5

IUPAC InChI

InChI=1S/C30H44N8O3S/c31-30(34-17-22-11-5-2-6-12-22)33-15-8-16-42-18-23-25(39)26(40)29(41-23)38-20-37-24-27(35-19-36-28(24)38)32-14-7-13-21-9-3-1-4-10-21/h1,3-4,9-10,19-20,22-23,25-26,29,39-40H,2,5-8,11-18H2,(H3,31,33,34)(H,32,35,36)/t23-,25-,26-,29-/m1/s1

IUPAC InChI key

IFVSTAFZZAWVFJ-CTDWIVFPSA-N
YB5

wwPDB Information

Atom count

86 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-20

Last modified at

2023-05-05

Status

Released

Obsoleted

Not Assigned