ALB
DELTA-2-ALBOMYCIN A1
Created: | 1999-07-20 |
Last modified: | 2023-09-23 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 126 |
Chiral Atom Count | 13 |
Bond Count | 132 |
Aromatic Bond Count | 0 |
Chemical Component Summary | |
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Name | DELTA-2-ALBOMYCIN A1 |
Formula | C37 H57 Fe N12 O18 S |
Molecular Weight | 1,045.828 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | CN1C(=O)N(C=CC1=NC(N)=O)[CH]2S[CH]([CH](O)[CH]2O)[CH](O)[CH](NC(=O)[CH](CO)NC(=O)[CH]3CCC[N](O[Fe]4O[N](CCC[CH](N)C(=O)N[CH](CCC[N](O4)C(=O)C)C(=O)N3)C(=O)C)C(=O)C)C(O)=O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1=O[Fe]2345O=C(N(O2)CCCC(C(=O)NC(CCCN(O3)C(=O4)C)C(=O)NC(CO)C(=O)NC(C(C6C(C(C(S6)N7C=CC(=NC(=O)N)N(C7=O)C)O)O)O)C(=O)O)NC(=O)C(CCCN1O5)N)C |
Canonical SMILES | CACTVS | 3.385 | CN1C(=O)N(C=CC1=NC(N)=O)[C@@H]2S[C@@H]([C@@H](O)[C@@H]2O)[C@H](O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]3CCC[N@@](O[Fe]4O[N@](CCC[C@@H](N)C(=O)N[C@H](CCC[N@@](O4)C(=O)C)C(=O)N3)C(=O)C)C(=O)C)C(O)=O |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC1=O[Fe]2345O=C(N(O2)CCC[C@H](NC(=O)[C@@H](CCCN1O3)NC(=O)C(CCCN(O4)C(=O5)C)N)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H]([C@@H]6[C@H]([C@@H]([C@@H](S6)N7C=CC(=NC(=O)N)N(C7=O)C)O)O)O)C(=O)O)C |
InChI | InChI | 1.06 | InChI=1S/C37H57N12O18S.Fe/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64;/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62);/q-3;+3/b43-24-;/t20-,21-,22+,23+,25-,26-,27+,28+,29-,34-;/m1./s1 |
InChIKey | InChI | 1.06 | RQZRKFJHRUDTLB-OOXACHQASA-N |
Drug Info: DrugBank
DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank ID | DB02724 |
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Name | Delta-2-Albomycin A1 |
Groups | experimental |
Synonyms | Delta-2-Albomycin A1 |
Drug Targets
DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
Name | Target Sequence | Pharmacological Action | Actions |
---|---|---|---|
Iron(3+)-hydroxamate-binding protein FhuD | MSGLPLISRRRLLTAMALSPLLWQMNTAHAAAIDPNRIVALEWLPVELLL... | unknown | |
Ferrichrome-iron receptor | MARSKTAQPKHSLRKIAVVVATAVSGMSVYAQAAVEPKEDTITVTAAPAP... | unknown |
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison
T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS.
Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682