B9P

1-biotinylpyrene

Created:	2016-03-15
Last modified:	2016-10-12

Find Related PDB Entry
1 entries where B9P is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	3
Bond Count	60
Aromatic Bond Count	19

2D diagram of B9P

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-biotinylpyrene
Systematic Name (OpenEye OEToolkits)	(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
Molecular Weight	428.546
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	AKVNOAJJWXUFFK-XTJBDQBJSA-N

Related Resource References

Resource Name	Reference
PubChem	50994403

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.