ISDA: 2W16

Structural Complex

Chemical ID: PRD_000723

IUPAC Name: PYOVERDIN C-E Fe Complex

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C55 H82 Fe N17 O22

Molecular weight: 1389.185

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	[N-{[(1R)-5-[(3-carboxypropanoyl)amino]-8,9-di(hydroxy-kappaO)-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-yl]carbonyl}-D-seryl-N~5~-[amino(iminio)methyl]-L-ornithyl-D-seryl-N~5~-formyl-kappaO-N-{(3R,6S,9S,12R)-9-{3-[(formyl-kappaO)(hydroxy-kappaO)amino]propyl}-6-[(1R)-1-hydroxyethyl]-3-[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-4,7,10-triaza-1-azoniacyclohexadecan-12-yl}-N~5~-hydroxy-kappaO-L-ornithinamidato(4-)]iron(6+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC(=O)Nc3cc9c2cc8o[Fe+3]615(ocn(o1)CCCC7C(=O)NC(C(=O)NC(C(=O)[NH2+]CCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C4[n+]2c3NCC4)CO)CCCNC(=[NH2+])\N)CO)CCCn(o5)co6)C(=O)N7)C(O)C)C(O)C)oc8c9
InChI	InChI	1.03	InChI=1S/C55H81N17O22.Fe/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45;/h20-22,25-28,30-33,35-37,43-44,73-74,77-78H,3-19,23-24H2,1-2H3,(H17,56,57,58,59,60,61,62,63,64,65,66,67,68,69,79,80,81,82,83,84,85,86,87,88,89,90,91,92);/q-2;+7/p+1
InChIKey	InChI	1.03	REEJEWYDVJJOLS-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.370	C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCC[N@@]3O[Fe+3]456(\|O=C[N@](CCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CO)NC(=O)[C@@H]7CCNc8c(NC(=O)CCC(O)=O)cc9cc(O4)c(O5)cc9[n+]78)C(=O)N[C@@H](CCCC[NH2+]C(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N2)O6)\|O=C3
SMILES	CACTVS	3.370	C[CH](O)[CH]1NC(=O)[CH]2CCC[N]3O[Fe+3]456(\|O=C[N](CCC[CH](NC(=O)[CH](CO)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CO)NC(=O)[CH]7CCNc8c(NC(=O)CCC(O)=O)cc9cc(O4)c(O5)cc9[n+]78)C(=O)N[CH](CCCC[NH2+]C(=O)[CH](NC1=O)[CH](C)O)C(=O)N2)O6)\|O=C3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H]([C@H]1C(=O)[NH2+]CCCC[C@H]2C(=O)N[C@@H](CCCN3C=O[Fe+3]456(O3)O=CN(O4)CCC[C@@H](C(=O)N2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]7CCNc8[n+]7c9cc(c(cc9cc8NC(=O)CCC(=O)O)O5)O6)CO)CCCNC(=[NH2+])N)CO)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C1C(=O)[NH2+]CCCCC2C(=O)NC(CCCN3C=O[Fe+3]456(O3)O=CN(O4)CCCC(C(=O)N2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C7CCNc8[n+]7c9cc(c(cc9cc8NC(=O)CCC(=O)O)O5)O6)CO)CCCNC(=[NH2+])N)CO)C(=O)NC(C(=O)N1)C(C)O)O