ISDA: 8QEX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UFU

IUPAC Name: cobalt Streptavidin

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCNC(=O)c1ccc2/[N](=C/c3ccccc3)->[Co]<-[N](=C\c3ccccc3)/c2c1

InChI: InChI=1S/C33H36N6O3S.Co/c40-30(14-8-7-13-29-31-28(22-43-29)38-33(42)39-31)34-17-18-35-32(41)25-15-16-26(36-20-23-9-3-1-4-10-23)27(19-25)37-21-24-11-5-2-6-12-24;/h1-6,9-12,15-16,19-21,28-29,31H,7-8,13-14,17-18,22H2,(H,34,40)(H,35,41)(H2,38,39,42);/b36-20+,37-21+;/t28-,29-,31-;/m0./s1

InChI Key: YQVPEUIVJLSMIN-MZCRLHAASA-N

Physiochemical Descriptor:

Formula: C41 H50 Co N6 O5 S

Molecular weight: 797.871

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 4

Rotatable Bonds: 15

Heavy Atoms: 54

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(SP-4-4)-[2,2'-({4-[(2-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}ethyl)carbamoyl]-1,2-phenylene}bis[(azanylylidene-kappaN)methanylylidene])bis(6-tert-butylphenolato-kappaO)]cobalt
OpenEye OEToolkits	3.1.0.0	~{N}-[2-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-4,23-di~{tert}-butyl-2,25-dioxa-10$l^{4},17$l^{4}-diaza-1$l^{4}-cobaltahexacyclo[15.8.0.0^{1,10}.0^{3,8}.0^{11,16}.0^{19,24}]pentacosa-3(8),4,6,9,11(16),12,14,17,19(24),20,22-undecaene-13-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC2C(CCCCC(=O)NCCNC(=O)c3ccc4N5=Cc6cccc(c6O[Co]55Oc6c(cccc6C=N5c4c3)C(C)(C)C)C(C)(C)C)SCC2N1
InChI	InChI	1.06	InChI=1S/C41H52N6O5S.Co/c1-40(2,3)28-13-9-11-26(36(28)49)22-44-30-18-17-25(21-31(30)45-23-27-12-10-14-29(37(27)50)41(4,5)6)38(51)43-20-19-42-34(48)16-8-7-15-33-35-32(24-53-33)46-39(52)47-35;/h9-14,17-18,21-23,32-33,35,49-50H,7-8,15-16,19-20,24H2,1-6H3,(H,42,48)(H,43,51)(H2,46,47,52);/q;+2/p-2/b44-22+,45-23+;/t32-,33-,35-;/m0./s1
InChIKey	InChI	1.06	KPYLJUCKLKOFGZ-NUQQRJLFSA-L
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1cccc2C=Nc3ccc(cc3N=Cc4cccc(c4O[Co]Oc12)C(C)(C)C)C(=O)NCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56
SMILES	CACTVS	3.385	CC(C)(C)c1cccc2C=Nc3ccc(cc3N=Cc4cccc(c4O[Co]Oc12)C(C)(C)C)C(=O)NCCNC(=O)CCCC[CH]5SC[CH]6NC(=O)N[CH]56
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(C)c1cccc2c1O[Co]34[N](=C2)c5ccc(cc5[N]3=Cc6cccc(c6O4)C(C)(C)C)C(=O)NCCNC(=O)CCCC[C@H]7[C@@H]8[C@H](CS7)NC(=O)N8
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)c1cccc2c1O[Co]34[N](=C2)c5ccc(cc5[N]3=Cc6cccc(c6O4)C(C)(C)C)C(=O)NCCNC(=O)CCCCC7C8C(CS7)NC(=O)N8

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