Chemical Components in the PDB

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VN1 : Summary

Code

VN1

One-letter code

X

Molecule name

4-[(1-{(1S,2S)-1-[1-(4-aminobutyl)-1H-1,2,3-triazol-4-yl]-2-methylbutyl}-1H-1,2,3-triazol-4-yl)methoxy]-3-methoxybenzene-1-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(1-{(1S,2S)-1-[1-(4-aminobutyl)-1H-1,2,3-triazol-4-yl]-2-methylbutyl}-1H-1,2,3-triazol-4-yl)methoxy]-3-methoxybenzene-1-carboximidamide
OpenEye OEToolkits 2.0.7 4-[[1-[(1~{S},2~{S})-1-[1-(4-azanylbutyl)-1,2,3-triazol-4-yl]-2-methyl-butyl]-1,2,3-triazol-4-yl]methoxy]-3-methoxy-benzenecarboximidamide

Formula

C22 H33 N9 O2

Formal charge

0

Molecular weight

455.557 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C(c1cn(CCCCN)nn1)n2cc(nn2)COc3c(cc(/C(N)=N)cc3)OC)CC
SMILES CACTVS 3.385 CC[CH](C)[CH](n1cc(COc2ccc(cc2OC)C(N)=N)nn1)c3cn(CCCCN)nn3
SMILES OpenEye OEToolkits 2.0.7 CCC(C)C(c1cn(nn1)CCCCN)n2cc(nn2)COc3ccc(cc3OC)C(=N)N
Canonical SMILES CACTVS 3.385 CC[C@H](C)[C@H](n1cc(COc2ccc(cc2OC)C(N)=N)nn1)c3cn(CCCCN)nn3
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\c1ccc(c(c1)OC)OCc2cn(nn2)[C@H](c3cn(nn3)CCCCN)[C@@H](C)CC)/N

IUPAC InChI

InChI=1S/C22H33N9O2/c1-4-15(2)21(18-13-30(28-27-18)10-6-5-9-23)31-12-17(26-29-31)14-33-19-8-7-16(22(24)25)11-20(19)32-3/h7-8,11-13,15,21H,4-6,9-10,14,23H2,1-3H3,(H3,24,25)/t15-,21-/m0/s1

IUPAC InChI key

DNIWQYWTKVVYDZ-BTYIYWSLSA-N
VN1

wwPDB Information

Atom count

66 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-28

Last modified at

2021-07-30

Status

Released

Obsoleted

Not Assigned