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6D2 : Summary

Code

6D2

One-letter code

X

Molecule name

5'-{[(3S)-3-amino-3-carboxypropyl](3-carbamimidamidopropyl)amino}-5'-deoxyadenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-{[(3S)-3-amino-3-carboxypropyl](3-carbamimidamidopropyl)amino}-5'-deoxyadenosine
OpenEye OEToolkits 2.0.4 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-carbamimidamidopropyl)amino]-2-azanyl-butanoic acid

Formula

C18 H30 N10 O5

Formal charge

0

Molecular weight

466.495 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CN(CCC(C(O)=O)N)CC1C(O)C(O)C(O1)n3c2c(c(ncn2)N)nc3)CNC(=N)\N
SMILES CACTVS 3.385 N[CH](CCN(CCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCNC(=N)N)CCC(C(=O)O)N)O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CCN(CCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 [H]/N=C(/N)\NCCCN(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/C18H30N10O5/c19-9(17(31)32)2-5-27(4-1-3-23-18(21)22)6-10-12(29)13(30)16(33-10)28-8-26-11-14(20)24-7-25-15(11)28/h7-10,12-13,16,29-30H,1-6,19H2,(H,31,32)(H2,20,24,25)(H4,21,22,23)/t9-,10+,12+,13+,16+/m0/s1

IUPAC InChI key

XBMZCXWGTKEJNB-UOYPZJKHSA-N
6D2

wwPDB Information

Atom count

63 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-16

Last modified at

2017-03-10

Status

Released

Obsoleted

Not Assigned