Chemical Components in the PDB

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BL5 : Summary

Code

BL5

One-letter code

X

Molecule name

2-{N'-[2-(5-AMINO-1-PHENYLCARBAMOYL-PENTYLCARBAMOYL)-HEXYL]-HYDRAZINOMETHYL}-HEXANOIC ACID(5-AMINO-1-PHENYLCARBAMOYL-PENTYL)-AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,2'S)-2,2'-(hydrazine-1,2-diylbis{methanediyl[(2S)-1-oxohexane-2,1-diyl]imino})bis(6-amino-N-phenylhexanamide) (non-preferred name)
OpenEye OEToolkits 1.5.0 (2S)-N-[(2S)-6-amino-1-oxo-1-phenylazanyl-hexan-2-yl]-2-[[2-[(2S)-2-[[(2S)-6-amino-1-oxo-1-phenylazanyl-hexan-2-yl]carbamoyl]hexyl]hydrazinyl]methyl]hexanamide

Formula

C38 H62 N8 O4

Formal charge

0

Molecular weight

694.95 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccccc1)C(NC(=O)C(CCCC)CNNCC(C(=O)NC(C(=O)Nc2ccccc2)CCCCN)CCCC)CCCCN
SMILES CACTVS 3.341 CCCC[CH](CNNC[CH](CCCC)C(=O)N[CH](CCCCN)C(=O)Nc1ccccc1)C(=O)N[CH](CCCCN)C(=O)Nc2ccccc2
SMILES OpenEye OEToolkits 1.5.0 CCCCC(CNNCC(CCCC)C(=O)NC(CCCCN)C(=O)Nc1ccccc1)C(=O)NC(CCCCN)C(=O)Nc2ccccc2
Canonical SMILES CACTVS 3.341 CCCC[C@@H](CNNC[C@H](CCCC)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC[C@@H](CNNC[C@H](CCCC)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc2ccccc2

IUPAC InChI

InChI=1S/C38H62N8O4/c1-3-5-17-29(35(47)45-33(23-13-15-25-39)37(49)43-31-19-9-7-10-20-31)27-41-42-28-30(18-6-4-2)36(48)46-34(24-14-16-26-40)38(50)44-32-21-11-8-12-22-32/h7-12,19-22,29-30,33-34,41-42H,3-6,13-18,23-28,39-40H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/t29-,30-,33-,34-/m0/s1

IUPAC InChI key

YFMXWONORHSZEM-ANFUHZJESA-N
BL5

wwPDB Information

Atom count

112 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned