Structural Complex
Chemical ID: O7Q
IUPAC Name: biotC5-1 cofactor
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CC(=O)[N-]CC(=O)[N-]c2cc(C(=O)NCCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)ccc2[N-]C(=O)C[N-]1
InChI: InChI=1S/C24H31N7O6S/c32-18-9-19(33)27-11-21(35)29-15-8-13(5-6-14(15)28-20(34)10-26-18)23(36)25-7-3-1-2-4-17-22-16(12-38-17)30-24(37)31-22/h5-6,8,16-17,22H,1-4,7,9-12H2,(H7,25,26,27,28,29,30,31,32,33,34,35,36,37)/p-4/t16-,17-,22-/m0/s1
InChI Key: UHBGXDXBFZXPAX-HOIFWPIMSA-J
Physiochemical Descriptor:
Formula: C30 H39 Fe N7 O6 S
Molecular weight: 681.584
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 3
Rotatable Bonds: 13
Heavy Atoms: 45
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C30H43N7O6S.Fe/c1-28(2)23(39)36-29(3,4)25(41)32-17-12-11-16(14-18(17)33-26(42)30(5,6)37-24(28)40)22(38)31-13-9-7-8-10-20-21-19(15-44-20)34-27(43)35-21;/h11-12,14,19-21H,7-10,13,15H2,1-6H3,(H7,31,32,33,34,35,36,37,38,39,40,41,42,43);/q;+4/p-4/t19-,20-,21-;/m0./s1
InChIKey InChI 1.03 IGNFDZJXHVAJJQ-OCIDDWSYSA-J
SMILES_CANONICAL CACTVS 3.385 CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe]234)C(=O)NCCCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67
SMILES CACTVS 3.385 CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe]234)C(=O)NCCCCC[CH]6SC[CH]7NC(=O)N[CH]67
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C(=O)NCCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C
SMILES OpenEye OEToolkits 2.0.7 CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C(=O)NCCCCCC6C7C(CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C
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