Structural Complex
Chemical ID: 2GO
IUPAC Name: (T-4-S)-[(3S,4S,13R,14R,21R,23R,25R)-9-acetyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-23,25-didehydro-13,14-dihydrophorbine-23,25-diido-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1Cc2c3c1cc1cc4[n]5->[Zn@SP1+2]6(<-[n]7c(cc8ccc(cc5CC4)[n-]->68)CCc27)<-[n-]13
InChI: InChI=1S/C22H17N4O.Zn/c27-21-11-18-20-6-5-16(25-20)8-14-2-1-12(23-14)7-13-3-4-15(24-13)9-17-10-19(21)22(18)26-17;/h1-2,7-10H,3-6,11H2,(H-,25,26,27);/q-3;+4/p-1/b13-7-,15-9-,16-8-;
InChI Key: AISWTTVQYPISBU-YETSGPANSA-M
Physiochemical Descriptor:
Formula: C55 H74 N4 O6 Zn
Molecular weight: 952.608
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 0
Rotatable Bonds: 32
Heavy Atoms: 66
Systematic name
Program Version Descriptor
ACDLabs 14.52 (T-4-S)-[(3S,4S,13R,14R,21R,23R,25R)-9-acetyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-23,25-didehydro-13,14-dihydrophorbine-23,25-diido-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc
OpenEye OEToolkits 3.1.0.0 methyl (5~{R},12~{R},13~{R},22~{S},23~{S})-17-ethanoyl-12-ethyl-8,13,18,22-tetramethyl-6-oxidanylidene-23-[3-oxidanylidene-3-[(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-2,25$l^{4},26$l^{4},27-tetraza-1$l^{4}-zincanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),14,16,18,20,24-nonaene-5-carboxylate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC(C)CCCC(C)CCCC(C)CCCC(\C)=C\COC(=O)CCC1C(C)C2=Cc3c(C)c(C(C)=O)c4C=C5C(C)C(CC)C=6C=C7C(C)=C8C(=O)C(C9=C8N7[Zn](N2=C91)(n34)N5=6)C(=O)OC
InChI InChI 1.06 InChI=1S/C55H75N4O6.Zn/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1
InChIKey InChI 1.06 RIRRBPQKSNZHKW-AGGZHOMASA-M
SMILES_CANONICAL CACTVS 3.385 CC[C@@H]1[C@@H](C)C2=Cc3n4[Zn][N@@]5C(=CC1=N2)C(=C6C(=O)[C@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C(C)=O)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
SMILES CACTVS 3.385 CC[CH]1[CH](C)C2=Cc3n4[Zn][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C(C)=O)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC[C@@H]1[C@H](C2=Cc3c(c(c4n3[Zn]56[N]2=C1C=C7N5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C
SMILES OpenEye OEToolkits 3.1.0.0 CCC1C(C2=Cc3c(c(c4n3[Zn]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C(=O)C)C
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