22B

BACTERIORUBERIN

Created:	2007-03-16
Last modified:	2011-06-04

Find Related PDB Entry
15 entries where 22B 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	130
Chiral Atom Count	0
Bond Count	129
Aromatic Bond Count	0

2D diagram of 22B

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	BACTERIORUBERIN
Systematic Name (OpenEye OEToolkits)	(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,32S)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-hexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol
Formula	C₅₀ H₇₆ O₄
Molecular Weight	741.136
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC(CCC(/C=C\C(=C\C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(CCC(O)(C)C)C(O)(C)C)C)C)C)C)C)C)C(O)(C)C)(C)C
SMILES	CACTVS	3.341	CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O)C=CC=C(C)C=CC=C(C)C=C[CH](CCC(C)(C)O)C(C)(C)O
SMILES	OpenEye OEToolkits	1.5.0	CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O)C=CC=C(C)C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O
Canonical SMILES	CACTVS	3.341	CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=CC=C(C)C=CC(CCC(C)(C)O)C(C)(C)O)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=CC=C(C)C=C[C@H](CCC(C)(C)O)C(C)(C)O)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O
InChI	InChI	1.03	InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20?,33-31+,34-32?,39-21+,40-22+,41-25+,42-26?,43-29+,44-30?/t45-,46?/m1/s1
InChIKey	InChI	1.03	UVCQMCCIAHQDAF-CUMPQFAQSA-N

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.