Chemical Components in the PDB

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N85 : Summary

Code

N85

One-letter code

X

Molecule name

N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.9.2 N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]-1H-indole-2-carboxamide

Formula

C16 H19 N3 O7

Formal charge

0

Molecular weight

365.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3cc2ccccc2n3
SMILES CACTVS 3.385 OC[CH]1O[CH](NC(=O)NC(=O)c2[nH]c3ccccc3c2)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)cc([nH]2)C(=O)NC(=O)NC3C(C(C(C(O3)CO)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](NC(=O)NC(=O)c2[nH]c3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)cc([nH]2)C(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

IUPAC InChI

InChI=1S/C16H19N3O7/c20-6-10-11(21)12(22)13(23)15(26-10)19-16(25)18-14(24)9-5-7-3-1-2-4-8(7)17-9/h1-5,10-13,15,17,20-23H,6H2,(H2,18,19,24,25)/t10-,11-,12+,13-,15-/m1/s1

IUPAC InChI key

KAFZFGVMCHNQST-ZHZXCYKASA-N
N85

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-21

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned