Chemical Components in the PDB

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BN1 : Summary

Code

BN1

One-letter code

X

Molecule name

(S)-2-AMINO-3-[3-HYDROXY-5-(2-METHYL-2H-TETRAZOL-5-YL)ISOXAZOL-4-YL]PROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[3-hydroxy-5-(2-methyl-2H-tetrazol-5-yl)isoxazol-4-yl]alanine
OpenEye OEToolkits 1.5.0 2-amino-3-[3-hydroxy-5-(2-methyl-1,2,3,4-tetrazol-5-yl)-1,2-oxazol-4-yl]propanoic acid

Formula

C8 H10 N6 O4

Formal charge

0

Molecular weight

254.203 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc1c(onc1O)c2nn(nn2)C
SMILES CACTVS 3.341 Cn1nnc(n1)c2onc(O)c2CC(N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 Cn1nc(nn1)c2c(c(no2)O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 Cn1nnc(n1)c2onc(O)c2CC(N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1nc(nn1)c2c(c(no2)O)CC(C(=O)O)N

IUPAC InChI

InChI=1S/C8H10N6O4/c1-14-11-6(10-13-14)5-3(7(15)12-18-5)2-4(9)8(16)17/h4H,2,9H2,1H3,(H,12,15)(H,16,17)

IUPAC InChI key

YXLQKZHKWIKJKC-UHFFFAOYSA-N
BN1

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-07-11

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned