Structural Complex
Chemical ID: A1E3R
IUPAC Name: [(4S,6S,7R,8S)-7-hydroxy-11-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1C=CC(=O)C2=C1CC1[C@H]3N[C@H]3CN21
InChI: InChI=1S/C11H10N2O2/c14-8-1-2-9(15)11-5(8)3-7-10-6(12-10)4-13(7)11/h1-2,6-7,10,12H,3-4H2/t6-,7-,10-/m0/s1
InChI Key: MCKMMGGGSZJLHO-BYULHYEWSA-N
Physiochemical Descriptor:
Formula: C16 H19 N3 O6
Molecular weight: 349.339
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 25
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h7-8,14,23H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-,18-/m1/s1
InChIKey InChI 1.06 UZUUQCBCWDBYCG-RUXBNFITSA-N
SMILES_CANONICAL CACTVS 3.385 COC1=C(C)C(=O)C2=C([C@@H](COC(N)=O)[C@@]3(O)[C@@H]4[C@H](CN23)N4C)C1=O
SMILES CACTVS 3.385 COC1=C(C)C(=O)C2=C([CH](COC(N)=O)[C]3(O)[CH]4[CH](CN23)N4C)C1=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)O)N4C)OC
SMILES OpenEye OEToolkits 2.0.7 CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)O)N4C)OC
Feedback Form
Name
Email
Institute
Feedback