Chemical Components in the PDB

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B9P : Summary

Code

B9P

One-letter code

X

Molecule name

1-biotinylpyrene

Systematic names

ProgramVersionName
ACDLabs 12.01 (3aS,4S,6aR)-4-[5-oxo-5-(pyren-1-yl)pentyl]tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one
OpenEye OEToolkits 2.0.4 (3~{a}~{S},4~{S},6~{a}~{R})-4-(5-oxidanylidene-5-pyren-1-yl-pentyl)-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one

Formula

C26 H24 N2 O2 S

Formal charge

0

Molecular weight

428.546 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(CCCCC1C2C(CS1)NC(N2)=O)c3c5c6c(cc3)ccc4c6c(ccc4)cc5
SMILES CACTVS 3.385 O=C1N[CH]2CS[CH](CCCCC(=O)c3ccc4ccc5cccc6ccc3c4c56)[CH]2N1
SMILES OpenEye OEToolkits 2.0.4 c1cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCCCC5C6C(CS5)NC(=O)N6
Canonical SMILES CACTVS 3.385 O=C1N[C@H]2CS[C@@H](CCCCC(=O)c3ccc4ccc5cccc6ccc3c4c56)[C@H]2N1
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6

IUPAC InChI

InChI=1S/C26H24N2O2S/c29-21(6-1-2-7-22-25-20(14-31-22)27-26(30)28-25)18-12-10-17-9-8-15-4-3-5-16-11-13-19(18)24(17)23(15)16/h3-5,8-13,20,22,25H,1-2,6-7,14H2,(H2,27,28,30)/t20-,22-,25-/m0/s1

IUPAC InChI key

AKVNOAJJWXUFFK-XTJBDQBJSA-N
B9P

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-15

Last modified at

2016-10-07

Status

Released

Obsoleted

Not Assigned