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- ChemComp-SFP: 5,10,15,20-TETRAKIS(4-SULPFONATOPHENYL)-21H,23H-PORPHINE -

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Basic information

EntryDatabase: PDB chemical components / ID: SFP
NameName: 5,10,15,20-tetrakis(4-sulpfonatophenyl)-21H,23H-porphine

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Chemical information

Composition
Formula: C44H34N4O12S4 / Number of atoms: 98 / Formula weight: 939.02 / Formal charge: -4
Others

1pxd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SFP / Model coordinates PDB-ID: 1PXD
History
Create componentSep 19, 2001
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify nameJun 7, 2011
Modify descriptorJun 7, 2011
Modify identifierJun 7, 2011
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 12.01[O-]S(O)(O)c1ccc(cc1)c5c9ccc(c(c7nc(c(c2nc(cc2)c(c3ccc(cc3)S([O-])(O)O)c4nc5C=C4)c6ccc(cc6)S([O-])(O)O)C=C7)c8ccc(cc8)S([O-])(O)O)n9
CACTVS 3.370O[S](O)([O-])c1ccc(cc1)c2c3[nH]c(cc3)c(c4ccc(cc4)[S](O)(O)[O-])c5ccc(n5)c(c6[nH]c(cc6)c(c7ccc(cc7)[S](O)(O)[O-])c8ccc2n8)c9ccc(cc9)[S](O)(O)[O-]
OpenEye OEToolkits 1.7.2c1cc(ccc1c2c3ccc([nH]3)c(c4nc(c(c5ccc([nH]5)c(c6nc2C=C6)c7ccc(cc7)S(O)(O)[O-])c8ccc(cc8)S(O)(O)[O-])C=C4)c9ccc(cc9)S(O)(O)[O-])S(O)(O)[O-]

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SMILES CANONICAL

CACTVS 3.370O[S](O)([O-])c1ccc(cc1)c2c3[nH]c(cc3)c(c4ccc(cc4)[S](O)(O)[O-])c5ccc(n5)c(c6[nH]c(cc6)c(c7ccc(cc7)[S](O)(O)[O-])c8ccc2n8)c9ccc(cc9)[S](O)(O)[O-]
OpenEye OEToolkits 1.7.2c1c(ccc(c1)S([O-])(O)O)/c/2c\3/nc(/c(c/4\[nH]/c(c(\c5n/c(c(\c6[nH]c2cc6)/c7ccc(cc7)S([O-])(O)O)/C=C5)/c8ccc(cc8)S([O-])(O)O)/cc4)/c9ccc(cc9)S([O-])(O)O)C=C3

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InChI

InChI 1.03InChI=1S/C44H38N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45,48-60H/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-

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InChIKey

InChI 1.03OVPFWIRROXFHGQ-LWQDQPMZSA-J

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SYSTEMATIC NAME

ACDLabs 12.01{porphyrin-5,10,15,20-tetrayltetrakis[benzene-4,1-diyl(dihydroxy-lambda~4~-sulfanediyl)]}tetraoxidanide
OpenEye OEToolkits 1.7.2oxidanidyl-bis(oxidanyl)-[4-[(1Z,4Z,9Z,15Z)-10,15,20-tris[4-[oxidanidyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-$l^{4}-sulfane

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PDB entries

Showing all 4 items

PDB-1jn2:
Crystal Structure of meso-tetrasulphonatophenyl porphyrin complexed with Concanavalin A

PDB-1pxd:
Crystal structure of the complex of jacalin with meso-tetrasulphonatophenylporphyrin.

PDB-1rir:
Crystal structure of meso-tetrasulphonatophenylporphyrin in complex with Peanut lectin.

PDB-1rit:
Crystal structure of Peanut lectin in complex with meso-tetrasulphonatophenylporphyrin and lactose

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