ISDA: 1QKC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ALB

IUPAC Name: DELTA-2-ALBOMYCIN A1

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: N=c1ccn([C@H]2CCCS2)c(=O)[nH]1

InChI: InChI=1S/C8H11N3OS/c9-6-3-4-11(8(12)10-6)7-2-1-5-13-7/h3-4,7H,1-2,5H2,(H2,9,10,12)/t7-/m1/s1

InChI Key: XVAPLIYEIXIBNK-SSDOTTSWSA-N

Physiochemical Descriptor:

Formula: C37 H57 Fe N12 O18 S

Molecular weight: 1045.828

Hydrogen Bond Acceptor: 22

Hydrogen Bond Donor: 11

Rotatable Bonds: 37

Heavy Atoms: 69

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
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
SMILES_CANONICAL	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
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_CANONICAL	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
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