Chemical Components in the PDB

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BLS : Summary

Code

BLS

One-letter code

X

Molecule name

BLASTICIDIN S

Systematic names

ProgramVersionName
ACDLabs 10.04 4-amino-1-[4-({(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl}amino)-2,3,4-trideoxy-beta-D-erythro-hex-2-enopyranuronosyl]pyrimidin-2(1H)-one
OpenEye OEToolkits 1.5.0 (2S,3S,6R)-3-[[(3S)-3-amino-5-(carbamimidoyl-methyl-amino)pentanoyl]amino]-6-(4-amino-2-oxo-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid

Formula

C17 H26 N8 O5

Formal charge

0

Molecular weight

422.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(N)C=CN1C2OC(C(=O)O)C(C=C2)NC(=O)CC(N)CCN(C(=[N@H])N)C
SMILES CACTVS 3.341 CN(CC[CH](N)CC(=O)N[CH]1C=C[CH](O[CH]1C(O)=O)N2C=CC(=NC2=O)N)C(N)=N
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(N)N(C)CCC(CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O)N)N
Canonical SMILES CACTVS 3.341 CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N2C=CC(=NC2=O)N)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\N)/N(C)CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N

IUPAC InChI

InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1

IUPAC InChI key

CXNPLSGKWMLZPZ-ZNIXKSQXSA-N
BLS

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned