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- ChemComp-M1V: mesobiliverdin IX(alpha) -

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Basic information

EntryDatabase: PDB chemical components / ID: M1V
NameName: mesobiliverdin ix(alpha)

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Chemical information

Composition
Formula: C33H38N4O6 / Number of atoms: 81 / Formula weight: 586.678 / Formal charge: 0
Others

4lms

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M1V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LMS
History
Create componentJul 31, 2013
Initial releaseJun 18, 2014
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

CACTVS 3.385CCC1=C(C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
OpenEye OEToolkits 1.7.6CCC1=C(C(=CC2=NC(=Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C)CC)C)CCC(=O)O)C(=C2C)CCC(=O)O)NC1=O)C

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SMILES CANONICAL

CACTVS 3.385CCC1=C(C)\C(NC1=O)=C\C2=NC(=C\c3[nH]c(\C=C4/NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)/C(=C2C)CCC(O)=O
OpenEye OEToolkits 1.7.6CCC1=C(/C(=C/C2=N/C(=C\c3c(c(c([nH]3)/C=C\4/C(=C(C(=O)N4)C)CC)C)CCC(=O)O)/C(=C2C)CCC(=O)O)/NC1=O)C

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InChI

InChI 1.03InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-

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InChIKey

InChI 1.03CXQHEXWJGZEPFP-BBROENKCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.63-[5-[(Z)-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(Z)-[5-[(Z)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

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PDB entries

Showing all 4 items

PDB-4lms:
Light harvesting complex PC645 from the cryptophyte Chroomonas sp. CCMP270

PDB-6xhh:
Far-red absorbing dark state of JSC1_58120g3 with bound 18-1, 18-2 dihydrobiliverdin IXa (DHBV), the native chromophore precursor

PDB-7t7u:
Light Harvesting complex phycocyanin PC 630, from the cryptophyte Chroomonas sp. M1627

PDB-8uhe:
Structure of the far-red light-absorbing allophycocyanin core expressed during FaRLiP

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