ISDA: 1AO1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: PL1

IUPAC Name: COBALT (III)-DEGLYCOPEPLEOMYCIN

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCCNC(=O)[C@@H]1Cc2c[nH]c[n]2->[Co](<-[NH-]1)<-[n]1cccnc1)NCC(=O)NCCc1nc(-c2nc(C(=O)NCCCNCc3ccccc3)cs2)cs1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C48 H67 Co N17 O12 S2

Molecular weight: 1197.215

Hydrogen Bond Acceptor: 23

Hydrogen Bond Donor: 15

Rotatable Bonds: 41

Heavy Atoms: 80

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(N~2~R,1R,2S)-N-{6-amino-2-[(1S)-3-amino-1-{(S)-[(2S)-3-amino-2-(amino-kappaN)-3-oxopropyl]amino-kappaN}-3-oxopropyl]-5-methylpyrimidine-4--kappaN~3~carbonyl}-1-hydroxy-3-{[(2R,3S,4S)-3-hydroxy-5-({(2S,3R)-3-hydroxy-1-oxo-1-[(2-{4-[(3-{[(1S)-1-phenylethyl]amino}propyl)carbamoyl][2,4'-bi-1,3-thiazol]-2'-yl}ethyl)amino]butan-2-yl}amino)-4-methyl-5-oxopentan-2-yl]amino}-1-(1H-imidazol-4-yl-kappaN~3~)-3-oxopropan-2-aminido-kappaN](dioxidan-1-ido-kappaO~1~)cobalt(1+) (non-preferred name)
OpenEye OEToolkits	3.1.0.0	(7~{R},8~{S},16~{S},19~{S})-13-azanyl-16-(2-azanyl-2-oxidanylidene-ethyl)-1-(dioxidanyl)-12-methyl-~{N}8-[(2~{R},3~{S},4~{S})-4-methyl-3-oxidanyl-5-oxidanylidene-5-[[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-1-[2-[4-[4-[3-[[(1~{S})-1-phenylethyl]amino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]butan-2-yl]amino]pentan-2-yl]-7-oxidanyl-10-oxidanylidene-2$l^{4},4,9,14,17$l^{4},20$l^{4}-hexaza-21-azonia-1$l^{6}-cobaltahexacyclo[9.9.1.0^{1,9}.0^{1,17}.0^{2,6}.0^{15,21}]henicosa-2,5,11(21),12,14-pentaene-8,19-dicarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)CC1c2nc(N)c(C)c3[n+]2[Co]24(OO)([NH2]C(C[NH]12)C(N)=O)n1c[NH]cc1C(O)C(N4C3=O)C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(cs1)c1nc(cs1)C(=O)NCCCNC(C)c1ccccc1)C(C)O
InChI	InChI	1.06	InChI=1S/C48H67N17O10S2.Co.H2O2/c1-22-35(62-42(65-40(22)51)29(16-33(50)67)57-17-28(49)41(52)70)46(74)64-37(39(69)30-18-53-21-58-30)47(75)59-25(4)38(68)23(2)43(71)63-36(26(5)66)45(73)56-15-12-34-60-32(20-76-34)48-61-31(19-77-48)44(72)55-14-9-13-54-24(3)27-10-7-6-8-11-27;;1-2/h6-8,10-11,18-21,23-26,28-29,36-39,54,57,66,68-69H,9,12-17,49H2,1-5H3,(H12,50,51,52,53,55,56,58,59,62,63,64,65,67,70,71,72,73,74,75);;1-2H/q;+3;/p-2/t23-,24-,25+,26+,28-,29-,36-,37-,38-,39-;;/m0../s1
InChIKey	InChI	1.06	KGBHFJGHYGKHOU-KKVQSTLKSA-L
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@H]([C@@H](O)c1c[nH]cn1)N2[Co](OO)[n+]3c(nc(N)c(C)c3C2=O)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)C(=O)NCCc4scc(n4)c5scc(n5)C(=O)NCCCN[C@@H](C)c6ccccc6
SMILES	CACTVS	3.385	C[CH](O)[CH](NC(=O)[CH](C)[CH](O)[CH](C)NC(=O)[CH]([CH](O)c1c[nH]cn1)N2[Co](OO)[n+]3c(nc(N)c(C)c3C2=O)[CH](CC(N)=O)NC[CH](N)C(N)=O)C(=O)NCCc4scc(n4)c5scc(n5)C(=O)NCCCN[CH](C)c6ccccc6
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c2[n+]3c(nc1N)[C@@H]([NH]4[Co]35([NH2][C@@H](C4)C(=O)N)([N]6=CNC=C6[C@@H]([C@H](N5C2=O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc7nc(cs7)c8nc(cs8)C(=O)NCCCN[C@@H](C)c9ccccc9)O)O)OO)CC(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c2[n+]3c(nc1N)C([NH]4[Co]35([NH2]C(C4)C(=O)N)([N]6=CNC=C6C(C(N5C2=O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCc7nc(cs7)c8nc(cs8)C(=O)NCCCNC(C)c9ccccc9)O)O)OO)CC(=O)N

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