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BJ9 : Summary

Code

BJ9

One-letter code

X

Molecule name

1-{(2R,3R,4S,5R)-5-[(S)-{[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}(carboxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (non-preferred name)

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{(2R,3R,4S,5R)-5-[(S)-{[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}(carboxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (non-preferred name)
OpenEye OEToolkits 2.0.7 1-[(2~{R},3~{R},4~{S},5~{R})-5-[(1~{S})-1-[[(2~{S},3~{S},4~{S})-5-aminocarbonyloxy-2-azanyl-3,4-bis(oxidanyl)pentanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-2,4-bis(oxidanylidene)pyrimidine-5-carboxylic acid

Formula

C17 H23 N5 O14

Formal charge

0

Molecular weight

521.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(=O)OCC(O)C(O)C(N)C(=O)NC(C1OC(N2C=C(C(=O)NC2=O)C(=O)O)C(O)C1O)C(=O)O
SMILES CACTVS 3.385 N[CH]([CH](O)[CH](O)COC(N)=O)C(=O)N[CH]([CH]1O[CH]([CH](O)[CH]1O)N2C=C(C(O)=O)C(=O)NC2=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C1=C(C(=O)NC(=O)N1C2C(C(C(O2)C(C(=O)O)NC(=O)C(C(C(COC(=O)N)O)O)N)O)O)C(=O)O
Canonical SMILES CACTVS 3.385 N[C@@H]([C@H](O)[C@@H](O)COC(N)=O)C(=O)N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C(C(O)=O)C(=O)NC2=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H]([C@H](COC(=O)N)O)O)N)O)O)C(=O)O

IUPAC InChI

InChI=1S/C17H23N5O14/c18-5(7(24)4(23)2-35-16(19)33)12(28)20-6(15(31)32)10-8(25)9(26)13(36-10)22-1-3(14(29)30)11(27)21-17(22)34/h1,4-10,13,23-26H,2,18H2,(H2,19,33)(H,20,28)(H,29,30)(H,31,32)(H,21,27,34)/t4-,5-,6-,7+,8-,9+,10+,13+/m0/s1

IUPAC InChI key

JPFWJDMDPLEUBD-ITJAGOAWSA-N
BJ9

wwPDB Information

Atom count

59 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-15

Last modified at

2022-07-08

Status

Released

Obsoleted

Not Assigned