Structural Complex
Chemical ID: 4TJ
IUPAC Name: 2-(5-{1-[1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4,15-dioxo-8,11-dioxa-5,14-diazaicosan-20-yl]-3,3-dimethyl-6-sulfo-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCCCN1/C(=C/C=C/C=C/C2=[NH+]c3ccccc3C2)Cc2ccccc21)NCCOCCOCCNC(=O)CCCc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChI: InChI=1S/C42H50N8O6/c51-37(43-21-24-55-26-27-56-25-22-44-38(52)20-11-18-36-46-39-40(47-36)48-42(54)49-41(39)53)19-5-2-10-23-50-33(29-31-13-7-9-17-35(31)50)15-4-1-3-14-32-28-30-12-6-8-16-34(30)45-32/h1,3-4,6-9,12-17H,2,5,10-11,18-29H2,(H,43,51)(H,44,52)(H3,46,47,48,49,53,54)/p+1/b4-1+,14-3+,33-15+
InChI Key: SLXYBPAIEUQSSI-BELKBYRASA-O
Physiochemical Descriptor:
Formula: C50 H66 N8 O12 S2
Molecular weight: 1035.235
Hydrogen Bond Acceptor: 16
Hydrogen Bond Donor: 4
Rotatable Bonds: 33
Heavy Atoms: 72
Systematic name
Program Version Descriptor
ACDLabs 12.01 2-(5-{1-[1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4,15-dioxo-8,11-dioxa-5,14-diazaicosan-20-yl]-3,3-dimethyl-6-sulfo-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate
OpenEye OEToolkits 1.9.2 2-[5-[1-[6-[2-[2-[2-[4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]butanoylamino]ethoxy]ethoxy]ethylamino]-6-oxidanylidene-hexyl]-3,3-dimethyl-6-sulfo-indol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-indol-1-ium-5-sulfonate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 N1(C(c6c(N(C)C1=O)nc(CCCC(NCCOCCOCCNC(=O)CCCCCN2/C(C(c3c2cc(cc3)S(O)(=O)=O)(C)C)=C\C=C\C=C\C4=[N+](c5ccc(cc5C4(C)C)S(=O)([O-])=O)CC)=O)n6)=O)C
InChI InChI 1.03 InChI=1S/C50H66N8O12S2/c1-8-57-38-24-22-34(71(63,64)65)32-37(38)50(4,5)40(57)16-11-9-12-17-41-49(2,3)36-23-21-35(72(66,67)68)33-39(36)58(41)27-14-10-13-19-43(59)51-25-28-69-30-31-70-29-26-52-44(60)20-15-18-42-53-45-46(54-42)55(6)48(62)56(7)47(45)61/h9,11-12,16-17,21-24,32-33H,8,10,13-15,18-20,25-31H2,1-7H3,(H4-,51,52,53,54,59,60,61,63,64,65,66,67,68)
InChIKey InChI 1.03 PHMVJTFYMDAUCS-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCOCCOCCNC(=O)CCCc3[nH]c4C(=O)N(C)C(=O)N(C)c4n3)c5cc(ccc5C2(C)C)[S](O)(=O)=O)C(C)(C)c6cc(ccc16)[S]([O-])(=O)=O
SMILES CACTVS 3.385 CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCOCCOCCNC(=O)CCCc3[nH]c4C(=O)N(C)C(=O)N(C)c4n3)c5cc(ccc5C2(C)C)[S](O)(=O)=O)C(C)(C)c6cc(ccc16)[S]([O-])(=O)=O
SMILES_CANONICAL OpenEye OEToolkits 1.9.2 CC[N+]1=C(C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C)C=CC=CC=C3C(c4ccc(cc4N3CCCCCC(=O)NCCOCCOCCNC(=O)CCCc5[nH]c6c(n5)N(C(=O)N(C6=O)C)C)S(=O)(=O)O)(C)C
SMILES OpenEye OEToolkits 1.9.2 CC[N+]1=C(C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C)C=CC=CC=C3C(c4ccc(cc4N3CCCCCC(=O)NCCOCCOCCNC(=O)CCCc5[nH]c6c(n5)N(C(=O)N(C6=O)C)C)S(=O)(=O)O)(C)C
Chemical Database Mapping
Database Reference ID
PubChem 137348283
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