BLS

BLASTICIDIN S

Created:	2001-11-09
Last modified:	2011-06-04

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9 entries where BLS is found as a standalone ligand1 entries where BLS is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	4
Bond Count	57
Aromatic Bond Count	6

2D diagram of BLS

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Chemical Component Summary
Name	BLASTICIDIN S
Systematic Name (OpenEye OEToolkits)	(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
Molecular Weight	422.439
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	CXNPLSGKWMLZPZ-ZNIXKSQXSA-N

Related Resource References

Resource Name	Reference
PubChem	170012
ChEMBL	CHEMBL476894
ChEBI	CHEBI:15353

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