Structural Complex
Chemical ID: UFU
IUPAC Name: cobalt Streptavidin
Formal Charge: 0
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]3<-[O]=C4C=CC=C/C4=C/[N]->3c2c1
InChI: InChI=1S/C33H36N6O4S.Co/c40-28-11-5-4-10-24(28)20-37-26-18-23(14-15-25(26)36-19-22-8-2-1-3-9-22)32(42)35-17-16-34-30(41)13-7-6-12-29-31-27(21-44-29)38-33(43)39-31;/h1-5,8-11,14-15,18-20,27,29,31H,6-7,12-13,16-17,21H2,(H5,34,35,37,38,39,40,41,42,43);/q;+1/p-1/b36-19+;/t27-,29-,31-;/m0./s1
InChI Key: UUQIHIXXCPAEQT-YLFFFRKXSA-M
Physiochemical Descriptor:
Formula: C41 H50 Co N6 O5 S
Molecular weight: 797.871
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 4
Rotatable Bonds: 15
Heavy Atoms: 54
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
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;/h9-14,17-18,21-23,32-33,35H,7-8,15-16,19-20,24H2,1-6H3,(H6,42,43,44,45,46,47,48,49,50,51,52);/q;+2/p-2/t32-,33-,35-;/m0./s1
InChIKey InChI 1.06 GGMGBRLOTHARHT-SZKYPABLSA-L
SMILES_CANONICAL CACTVS 3.385 CC(C)(C)C1=CC=CC(=CNc2cc(ccc2N=Cc3cccc(c3O[Co])C(C)(C)C)C(=O)NCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)C1=O
SMILES CACTVS 3.385 CC(C)(C)C1=CC=CC(=CNc2cc(ccc2N=Cc3cccc(c3O[Co])C(C)(C)C)C(=O)NCCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)C1=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)(C)c1cccc2c1O[Co]34=[N](C=C5C=CC=C(C5=O3)C(C)(C)C)c6cc(ccc6[N]4=C2)C(=O)NCCNC(=O)CCCC[C@H]7[C@@H]8[C@H](CS7)NC(=O)N8
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1cccc2c1O[Co]34=[N](C=C5C=CC=C(C5=O3)C(C)(C)C)c6cc(ccc6[N]4=C2)C(=O)NCCNC(=O)CCCCC7C8C(CS7)NC(=O)N8
Feedback Form
Name
Email
Institute
Feedback