Heme-thiolate(P-450)
Molecular Formula:
C40H41FeN4O6S
InChI: InChI=1/C33H31N4O4.C7H12O2S.Fe/c1-7-22-19(5)26(35-28(22)13-25-18(4)21(16-34-25)10-9-17(3)38)14-29-23(8-2)20(6)27(36-29)15-30-32-24(33(40)37-30)11-12-31(39)41-32;1-5(8)3-7(4-10)6(2)9;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H-,34,35,36,37,40);7,10H,3-4H2,1-2H3;/q-1;;+3/p-2/t;7-;/m.0./s1/fC33H30N4O4.C7H11O2S.Fe/h;10h;/q-2;-1;m/b25-13-,29-14-,30-15-;;
InChIKey: InChIKey=BWWHYRXLFPZERT-BKIKSGQCDX
SMILES: CC1=C(C=NC1=CC2=C(C(=C([N-]2)C=C3C(=C(C(=N3)C=C4C5=C(CCC(=O)O5)C(=O)[N-]4)C)C=C)C)C=C)CCC(=O)C.CC(=O)CC(C[S-])C(=O)C.[Fe+3]
Names:
C05009
Heme-thiolate(P-450)
(2S)-2-acetyl-4-oxo-pentane-1-thiolate; (9Z)-9-[[(5Z)-4-ethenyl-5-[[4-ethenyl-3-methyl-5-[(Z)-[3-methyl-4-(3-oxobutyl)pyrrol-2-ylidene]methyl]pyrrol-2-yl]methylidene]-3-methyl-pyrrol-2-yl]methylidene]-2-oxa-8-azanidabicyclo[4.3.0]non-10-ene-3,7-dione; iron(+3) cation
Registries:
PubChem CID 5462274
PubChem ID 7492
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