ALB

DELTA-2-ALBOMYCIN A1

Created: 1999-07-20
Last modified:  2023-09-23

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count126
Chiral Atom Count13
Bond Count132
Aromatic Bond Count0
2D diagram of ALB
Toggle HydrogenToggle Labels

Chemical Component Summary

NameDELTA-2-ALBOMYCIN A1
FormulaC37 H57 Fe N12 O18 S
Molecular Weight1,045.828
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN1C(=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
SMILESOpenEye OEToolkits2.0.7CC1=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 SMILESCACTVS3.385 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 SMILESOpenEye OEToolkits2.0.7 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
InChIInChI1.06 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
InChIKeyInChI1.06 RQZRKFJHRUDTLB-OOXACHQASA-N

Drug Info: DrugBank

DrugBank IDDB02724 
NameDelta-2-Albomycin A1
Groups experimental
SynonymsDelta-2-Albomycin A1

Drug Targets

NameTarget SequencePharmacological ActionActions
Iron(3+)-hydroxamate-binding protein FhuDMSGLPLISRRRLLTAMALSPLLWQMNTAHAAAIDPNRIVALEWLPVELLL...unknown
Ferrichrome-iron receptorMARSKTAQPKHSLRKIAVVVATAVSGMSVYAQAAVEPKEDTITVTAAPAP...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