Structural Complex
Chemical ID: N7H
IUPAC Name: DELTA-MESO NITROHEME
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=CC2=[N+]3C1=Cc1ccc4[n]1[Fe@SP3]31[n]3c(ccc3=CC3=[N+]1C(=C4)C=C3)=C2
InChI: InChI=1S/C20H12N4.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12H;/q-2;+4/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChI Key: ZACRANUVFVVZBM-QDJBTJTOSA-N
Physiochemical Descriptor:
Formula: C34 H29 Fe N5 O6
Molecular weight: 659.469
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 0
Rotatable Bonds: 13
Heavy Atoms: 46
Systematic name
Program Version Descriptor
ACDLabs 14.52 (SP-4-2)-{3,3'-[(21S,23R)-8,13-diethenyl-3,7,12,17-tetramethyl-5-nitroporphine-21,23-diide-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato}iron
OpenEye OEToolkits 3.1.0.0 3-[10,15-bis(ethenyl)-5,9,14,19-tetramethyl-7-nitro-20-(3-oxidanidyl-3-oxidanylidene-propyl)-2,23-diaza-22,25-diazonia-1$l^{4}-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8(25),9,11,13,15,17,19,21-undecaen-4-yl]propanoate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 [O-]C(=O)CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[N+]6=C(C([N+]([O-])=O)=C7C(C)=C(CCC([O-])=O)C8=CC1=[N+]2[Fe]6(n43)N87)C(C)=C5C=C
InChI InChI 1.06 InChI=1S/C34H33N5O6.Fe/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(39(44)45)33-19(6)23(10-12-31(42)43)29(38-33)15-28-22(9-11-30(40)41)17(4)25(36-28)13-26(20)35-24;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,40,41,42,43);/q;+4/p-4/b24-14-,25-13-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+;
InChIKey InChI 1.06 KYBKYUQKNYQUQX-GYHFSKQYSA-J
SMILES_CANONICAL CACTVS 3.385 Cc1c2C=C3C(=C(C)C4=[N@@+]3[Fe@@]56n2c(C=C7C(=C(CCC([O-])=O)C(=[N@@+]57)C=C8[N@]6C(=C4[N+]([O-])=O)C(=C8CCC([O-])=O)C)C)c1C=C)C=C
SMILES CACTVS 3.385 Cc1c2C=C3C(=C(C)C4=[N+]3[Fe]56n2c(C=C7C(=C(CCC([O-])=O)C(=[N+]57)C=C8[N]6C(=C4[N+]([O-])=O)C(=C8CCC([O-])=O)C)C)c1C=C)C=C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c2cc3[n+]4c(c(c5c(c(c6n5[Fe]47n2c(c1C=C)cc8[n+]7c(c6)C(=C8C)CCC(=O)[O-])CCC(=O)[O-])C)[N+](=O)[O-])C(=C3C=C)C
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c2cc3[n+]4c(c(c5c(c(c6n5[Fe]47n2c(c1C=C)cc8[n+]7c(c6)C(=C8C)CCC(=O)[O-])CCC(=O)[O-])C)[N+](=O)[O-])C(=C3C=C)C
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