Chemical Components in the PDB

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YDB : Summary

Code

YDB

One-letter code

X

Molecule name

1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid
OpenEye OEToolkits 2.0.7 1-[(2~{R})-2-[2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanoylamino]-2-(dihydroxyboranyl)ethyl]-1,2,3-triazole-4-carboxylic acid

Formula

C9 H12 B N7 O5 S2

Formal charge

0

Molecular weight

373.176 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(CSc1nnc(N)s1)NC(Cn1cc(nn1)C(=O)O)B(O)O
SMILES CACTVS 3.385 Nc1sc(SCC(=O)N[CH](Cn2cc(nn2)C(O)=O)B(O)O)nn1
SMILES OpenEye OEToolkits 2.0.7 B(C(Cn1cc(nn1)C(=O)O)NC(=O)CSc2nnc(s2)N)(O)O
Canonical SMILES CACTVS 3.385 Nc1sc(SCC(=O)N[C@@H](Cn2cc(nn2)C(O)=O)B(O)O)nn1
Canonical SMILES OpenEye OEToolkits 2.0.7 B([C@H](Cn1cc(nn1)C(=O)O)NC(=O)CSc2nnc(s2)N)(O)O

IUPAC InChI

InChI=1S/C9H12BN7O5S2/c11-8-14-15-9(24-8)23-3-6(18)12-5(10(21)22)2-17-1-4(7(19)20)13-16-17/h1,5,21-22H,2-3H2,(H2,11,14)(H,12,18)(H,19,20)/t5-/m0/s1

IUPAC InChI key

JADCONPWNUDUNV-YFKPBYRVSA-N
YDB

wwPDB Information

Atom count

36 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-25

Last modified at

2023-06-30

Status

Released

Obsoleted

Not Assigned