XIO
Summary
| Name: | [(2~{S})-2-[[4-(2-azanylethanoylamino)-7-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]-1-oxidanylidene-1-sodiooxy-propan-2-yl]amino]-4-[3-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]-1-oxidanylidene-1-sodiooxy-propan-2-yl]amino]-3-oxidanylidene-propyl]-7-oxidanylidene-heptanoyl]amino]-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]propanoyl]oxysodium |
| Formula: | C63 H59 N11 O16 S3 |
| Formal charge: | 0 |
| Formula weight: | 1322.402 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[4-(2-azanylethanoylamino)-7-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-[3-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanylidene-propyl]-7-oxidanylidene-heptanoyl]amino]-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C63H59N11O16S3/c64-34-56(78)71-63(28-25-53(75)65-50(60(79)80)31-44-41-7-1-4-10-47(41)68-57(44)91-38-19-13-35(14-20-38)72(85)86,29-26-54(76)66-51(61(81)82)32-45-42-8-2-5-11-48(42)69-58(45)92-39-21-15-36(16-22-39)73(87)88)30-27-55(77)67-52(62(83)84)33-46-43-9-3-6-12-49(43)70-59(46)93-40-23-17-37(18-24-40)74(89)90/h1-24,50-52,68-70H,25-34,64H2,(H,65,75)(H,66,76)(H,67,77)(H,71,78)(H,79,80)(H,81,82)(H,83,84)/t50-,51-,52-/m0/s1 |
| InChIKey | InChI | 1.06 | OJDYQRNEDPEFMJ-VPMCDZTMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCC(=O)N[C@](CCC(=O)N[C@@H](Cc1c([nH]c2ccccc12)Sc3ccc(cc3)[N+]([O-])=O)C(O)=O)(CCC(=O)N[C@@H](Cc4c([nH]c5ccccc45)Sc6ccc(cc6)[N+]([O-])=O)C(O)=O)CCC(=O)N[C@@H](Cc7c([nH]c8ccccc78)Sc9ccc(cc9)[N+]([O-])=O)C(O)=O |
| SMILES | CACTVS | 3.385 | NCC(=O)N[C](CCC(=O)N[CH](Cc1c([nH]c2ccccc12)Sc3ccc(cc3)[N+]([O-])=O)C(O)=O)(CCC(=O)N[CH](Cc4c([nH]c5ccccc45)Sc6ccc(cc6)[N+]([O-])=O)C(O)=O)CCC(=O)N[CH](Cc7c([nH]c8ccccc78)Sc9ccc(cc9)[N+]([O-])=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c([nH]2)Sc3ccc(cc3)[N+](=O)[O-])C[C@@H](C(=O)O)NC(=O)CCC(CCC(=O)N[C@@H](Cc4c5ccccc5[nH]c4Sc6ccc(cc6)[N+](=O)[O-])C(=O)O)(CCC(=O)N[C@@H](Cc7c8ccccc8[nH]c7Sc9ccc(cc9)[N+](=O)[O-])C(=O)O)NC(=O)CN |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c([nH]2)Sc3ccc(cc3)[N+](=O)[O-])CC(C(=O)O)NC(=O)CCC(CCC(=O)NC(Cc4c5ccccc5[nH]c4Sc6ccc(cc6)[N+](=O)[O-])C(=O)O)(CCC(=O)NC(Cc7c8ccccc8[nH]c7Sc9ccc(cc9)[N+](=O)[O-])C(=O)O)NC(=O)CN |
