PDB Chemical Component SFP

Ideal Model

Chemical Description

Name 5,10,15,20-TETRAKIS(4-SULPFONATOPHENYL)-21H,23H-PORPHINE
Formula C44 H34 N4 O12 S4
Formal charge -4
Molecular weight 939.020 g/mol
Component type NON-POLYMER

Chemical features

Atom count 98
Chiral atom count 0
Bond count 106
Aromatic bond count 46

Chemical Identifiers

Systematic name (ACDLabs) {porphyrin-5,10,15,20-tetrayltetrakis[benzene-4,1-diyl(dihydroxy-lambda~4~-sulfanediyl)]}tetraoxidanide

Chemical Descriptors

Stereo SMILES (CACTVS) O[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-]
SMILES (CACTVS) O[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-]
Stereo SMILES (OpenEye) c1cc(ccc1/c/2c/3\cc/c(/[nH]3)c(/c4n/c(c(\c5ccc([nH]5)/c(c/6\nc2C=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-]
InChI descriptor InChI=1/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-/fC44H34N4O12S4/h49,52,55,58h/q-4
InChIKey descriptor OVPFWIRROXFHGQ-MNBFLCPHDW

Status Information

Last modified 2008-10-14
Created 2001-09-19
Release status REL
Model PDB code 1PXD
Processing site RCSB