PRD_000812
desulfo-A47934
| Created: | 2012-09-13 |
| Last modified: | 2013-06-03 |
PRD_000812 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 4EEC.
Find Related PDB Entries |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 130 |
| Chiral Atom Count | 8 |
| Bond Count | 140 |
| Aromatic Bond Count | 42 |
Chemical Component Summary | |
|---|---|
| Name | desulfo-A47934 |
| Systematic Name (OpenEye OEToolkits) | n/a |
| Formula | C58 H44 Cl3 N7 O18 |
| Molecular Weight | 1,233.365 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C2c%11cc(O)cc(O)c%11c1cc(cc(Cl)c1O)C7C(=O)NC(C(=O)N2)C(O)c%10ccc(Oc9cc6cc(Oc3ccc(cc3Cl)CC5NC(=O)C(N)c8ccc(O)c(Oc4cc(cc(O)c4)C(NC5=O)C(=O)NC6C(=O)N7)c8)c9O)c(Cl)c%10 |
| SMILES | CACTVS | 3.370 | N[CH]1C(=O)N[CH]2Cc3ccc(Oc4cc5cc(Oc6ccc(cc6Cl)[CH](O)[CH]7NC(=O)[CH](NC(=O)[CH]5NC(=O)[CH](NC2=O)c8cc(O)cc(Oc9cc1ccc9O)c8)c%10cc(Cl)c(O)c(c%10)c%11c(O)cc(O)cc%11[CH](NC7=O)C(O)=O)c4O)c(Cl)c3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1CC3C(=O)NC(c4cc(cc(c4)Oc5cc(ccc5O)C(C(=O)N3)N)O)C(=O)NC6c7cc(c(c(c7)Oc8ccc(cc8Cl)C(C9C(=O)NC(c1cc(cc(c1-c1cc(cc(c1O)Cl)C(C(=O)N9)NC6=O)O)O)C(=O)O)O)O)O2)Cl |
| Canonical SMILES | CACTVS | 3.370 | N[C@H]1C(=O)N[C@@H]2Cc3ccc(Oc4cc5cc(Oc6ccc(cc6Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC2=O)c8cc(O)cc(Oc9cc1ccc9O)c8)c%10cc(Cl)c(O)c(c%10)c%11c(O)cc(O)cc%11[C@H](NC7=O)C(O)=O)c4O)c(Cl)c3 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1C[C@@H]3C(=O)N[C@@H](c4cc(cc(c4)Oc5cc(ccc5O)[C@H](C(=O)N3)N)O)C(=O)N[C@@H]6c7cc(c(c(c7)Oc8ccc(cc8Cl)[C@H]([C@H]9C(=O)N[C@@H](c1cc(cc(c1-c1cc(cc(c1O)Cl)[C@H](C(=O)N9)NC6=O)O)O)C(=O)O)O)O)O2)Cl |
| InChI | InChI | 1.03 | InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/t34-,43+,44+,45+,46-,47+,48+,49+/m1/s1 |
| InChIKey | InChI | 1.03 | KJTFTWQSEBLIPM-DNSOEHMASA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 57339436 |
