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- ChemComp-KP9: Bilin 618 (single linked) -

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Basic information

EntryDatabase: PDB chemical components / ID: KP9
NameName: Bilin 618 (single linked)
Synonyms: (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE

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Chemical information

Composition
Formula: C33H36N4O6 / Number of atoms: 79 / Formula weight: 584.662 / Formal charge: 0
Others

7t8s

Type: non-polymer / PDB classification: HETAIN / Three letter code: KP9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7T8S
History
Create componentFeb 9, 2022
Modify nameSep 20, 2022
Modify synonymsSep 20, 2022
Modify atom idSep 20, 2022
Initial releaseFeb 15, 2023
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(O)CCc1c(C)c(/C=C2\NC(=O)C(C)=C2CC)[NH]c1/C=C1\N=C(CC2NC(=O)C(C=C)=C2C)C(C)=C1/C=C/C(=O)O
CACTVS 3.385CCC1=C(C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(=C4C)C=C)C(=C3C=CC(O)=O)C)c(CCC(O)=O)c2C
OpenEye OEToolkits 2.0.7CCC1=C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)C=C)C)C)C=CC(=O)O)CCC(=O)O)C)C

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SMILES CANONICAL

CACTVS 3.385CCC/1=C(C)C(=O)NC/1=C/c2[nH]c(/C=C/3N=C(C[C@H]4NC(=O)C(=C4C)C=C)C(=C/3/C=C/C(O)=O)C)c(CCC(O)=O)c2C
OpenEye OEToolkits 2.0.7CCC\1=C(C(=O)N/C1=C\c2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)/C=C/C(=O)O)CCC(=O)O)C)C

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InChI

InChI 1.03InChI=1S/C33H36N4O6/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/h8-9,11,14-15,26,35H,2,7,10,12-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b11-9+,27-14-,28-15-/t26-/m1/s1

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InChIKey

InChI 1.03DWOKJMXOEBXRPB-ZHKKBVGESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-2H-pyrrol-3-yl]prop-2-enoic acid
OpenEye OEToolkits 2.0.73-[2-[(~{Z})-[5-[[(2~{R})-4-ethenyl-3-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-3-[(~{E})-3-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrol-2-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-7t8s:
Light Harvesting complex phycoerythrin PE 566, from the cryptophyte Cryptomonas pyrenoidifera

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