Structural Complex
Chemical ID: VJL
IUPAC Name: Co-linked Tetra-amido macrocyclic ligand
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CC(=O)[N-]CC(=O)[N-]c2cc(C(=O)NCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)ccc2[N-]C(=O)C[N-]1
InChI: InChI=1S/C23H29N7O6S/c31-17-8-18(32)26-10-20(34)28-14-7-12(4-5-13(14)27-19(33)9-25-17)22(35)24-6-2-1-3-16-21-15(11-37-16)29-23(36)30-21/h4-5,7,15-16,21H,1-3,6,8-11H2,(H7,24,25,26,27,28,29,30,31,32,33,34,35,36)/p-4/t15-,16-,21-/m0/s1
InChI Key: YJIYUDRFMZTARA-QYWGDWMGSA-J
Physiochemical Descriptor:
Formula: C29 H37 Co N7 O6 S
Molecular weight: 670.646
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 3
Rotatable Bonds: 12
Heavy Atoms: 44
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C29H41N7O6S.Co/c1-27(2)22(38)35-28(3,4)24(40)31-16-11-10-15(13-17(16)32-25(41)29(5,6)36-23(27)39)21(37)30-12-8-7-9-19-20-18(14-43-19)33-26(42)34-20;/h10-11,13,18-20H,7-9,12,14H2,1-6H3,(H7,30,31,32,33,34,35,36,37,38,39,40,41,42);/q;+4/p-4/t18-,19-,20-;/m0./s1
InChIKey InChI 1.06 TULPYLAKDFRJPS-HBSNOMOYSA-J
SMILES_CANONICAL CACTVS 3.385 CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Co@]234)C(=O)NCCCC[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)[Co]234)C(=O)NCCCC[CH]6SC[CH]7NC(=O)N[CH]67
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC1(C(=O)N2C(C(=O)N3[Co]24N(c5c3ccc(c5)C(=O)NCCCC[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[Co]24N(c5c3ccc(c5)C(=O)NCCCCC6C7C(CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C
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