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- ChemComp-BH1: BACTERIOPHEOPHYTIN -

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Basic information

EntryDatabase: PDB chemical components / ID: BH1
Status

BPH

Status: Obsoleted / Replaced by: BPH
NameName: bacteriopheophytin

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Chemical information

Composition
Formula: C55H78N4O6 / Number of atoms: 143 / Formula weight: 891.231 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: BH1 / Ideal coordinates details: Corina
History
Create componentDec 7, 2004
Modify descriptorJun 4, 2011
Obsolete componentMar 18, 2013
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(OC)C3C(=O)c2c(c1C=C6NC(=Cc5nc(C=C4NC(=C3c2n1)C(C4C)CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)c(c5C(=O)C)C)C(C)C6CC)C
CACTVS 3.370CC[CH]1[CH](C)C2=Cc3[nH]c(C=C4NC(=C5[CH](C(=O)OC)C(=O)c6c(C)c([nH]c56)C=C1N2)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)[CH]4C)c(C)c3C(C)=O
OpenEye OEToolkits 1.7.6CCC1C(C2=Cc3c(c(c([nH]3)C=C4C(C(C(=C5c6c(c(c([nH]6)C=C1N2)C)C(=O)C5C(=O)OC)N4)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C(=O)C)C

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SMILES CANONICAL

CACTVS 3.370CC[C@@H]/1[C@@H](C)\C2=C\c3[nH]c(\C=C\4NC(=C5/[C@@H](C(=O)OC)C(=O)c6c(C)c([nH]c56)\C=C/1N2)/[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]\4C)c(C)c3C(C)=O
OpenEye OEToolkits 1.7.6CC[C@@H]\1[C@H](/C/2=C/c3c(c(c([nH]3)/C=C\4/[C@H]([C@@H](/C(=C\5/c6c(c(c([nH]6)/C=C1\N2)C)C(=O)[C@@H]5C(=O)OC)/N4)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C

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InChI

InChI 1.03InChI=1S/C55H78N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,34-35,39-40,51,56-59H,13-24,26H2,1-12H3/b33-25+,41-29-,42-27-,45-28-,52-50-/t31-,32-,34-,35+,39-,40+,51-/m1/s1

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InChIKey

InChI 1.03DHJJQDBRYIGLJP-URFYWZFGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14,24,26-tetrahydrophorbine-21-carboxylate

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