Structural Complex
Chemical ID: HDE
IUPAC Name: CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCC2(Cc3cc4[n]5->[Fe]67<-[n]8c(cc2[n-]->63)C=Cc8cc2ccc(cc5C=C4)[n-]->72)O1
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C34 H32 Fe N4 O5
Molecular weight: 632.487
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 14.52 (SP-4-2)-[(2R,5'S,22'S,24'R)-20'-(2-carboxyethyl)-10',15'-diethenyl-5'-hydroxy-5',9',14',19'-tetramethyl-5-oxospiro[oxolane-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa[1(21),2,6,8(23),9,11,13,15,17,19]decaene[22,24]diide]-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]iron
OpenEye OEToolkits 3.1.0.0 3-[(19~{S},20~{R})-9,14-bis(ethenyl)-5,10,15,19-tetramethyl-19-oxidanyl-5'-oxidanylidene-spiro[2$l^{4},22,23$l^{4},25-tetraza-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-2,4,6,8,10,12,14,16(23),17,21(24)-decaene-20,2'-oxolane]-4-yl]propanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(O)CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(C=C)=C(C)C=6C=C7N8C(=CC1=N2[Fe]8(n34)N=65)C1(CCC(=O)O1)C7(C)O
InChI InChI 1.06 InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,42)34(12-11-32(41)43-34)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+2/p-1/t33-,34+;/m0./s1
InChIKey InChI 1.06 LMHUEYPZNLZLNR-XCVPDAMTSA-M
SMILES_CANONICAL CACTVS 3.385 CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@@]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=C)[C@](C)(O)[C@@]7(CCC(=O)O7)C5=C2
SMILES CACTVS 3.385 CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=C)[C](C)(O)[C]7(CCC(=O)O7)C5=C2
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)[C@@]9([C@@]8(C)O)CCC(=O)O9)C(=C(C7=C2)C=C)C)CCC(=O)O)C
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C9(C8(C)O)CCC(=O)O9)C(=C(C7=C2)C=C)C)CCC(=O)O)C
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