Structural Complex
Chemical ID: A1CIM
IUPAC Name: (2S,4S,5S,6S)-5-carbamoyl-4-hydroxy-6-{(1S)-1-hydroxy-1-[(2R,4S,5R)-4,5,6-trihydroxy-2-methoxyhexanamido]ethyl}-2-methoxyoxane-2-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1CCOCC1
InChI: InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2
InChI Key: DHXVGJBLRPWPCS-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C17 H30 N2 O12
Molecular weight: 454.426
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 8
Rotatable Bonds: 19
Heavy Atoms: 31
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2S,4S,5S,6S)-5-carbamoyl-4-hydroxy-6-{(1S)-1-hydroxy-1-[(2R,4S,5R)-4,5,6-trihydroxy-2-methoxyhexanamido]ethyl}-2-methoxyoxane-2-carboxylic acid (non-preferred name)
OpenEye OEToolkits 3.1.0.0 (2~{S},4~{S},5~{S},6~{S})-5-aminocarbonyl-2-methoxy-6-[(1~{S})-1-[[(2~{R},4~{S},5~{R})-2-methoxy-4,5,6-tris(oxidanyl)hexanoyl]amino]-1-oxidanyl-ethyl]-4-oxidanyl-oxane-2-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 COC1(CC(O)C(C(O1)C(C)(O)NC(=O)C(CC(O)C(O)CO)OC)C(N)=O)C(=O)O
InChI InChI 1.06 InChI=1S/C17H30N2O12/c1-16(28,19-14(25)10(29-2)4-7(21)9(23)6-20)12-11(13(18)24)8(22)5-17(30-3,31-12)15(26)27/h7-12,20-23,28H,4-6H2,1-3H3,(H2,18,24)(H,19,25)(H,26,27)/t7-,8-,9+,10+,11-,12-,16-,17-/m0/s1
InChIKey InChI 1.06 NLOSFORGRBCEDF-JGMMATJMSA-N
SMILES_CANONICAL CACTVS 3.385 CO[C@H](C[C@H](O)[C@H](O)CO)C(=O)N[C@@](C)(O)[C@H]1O[C@](C[C@H](O)[C@@H]1C(N)=O)(OC)C(O)=O
SMILES CACTVS 3.385 CO[CH](C[CH](O)[CH](O)CO)C(=O)N[C](C)(O)[CH]1O[C](C[CH](O)[CH]1C(N)=O)(OC)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@]([C@@H]1[C@H]([C@H](C[C@](O1)(C(=O)O)OC)O)C(=O)N)(NC(=O)[C@@H](C[C@@H]([C@@H](CO)O)O)OC)O
SMILES OpenEye OEToolkits 3.1.0.0 CC(C1C(C(CC(O1)(C(=O)O)OC)O)C(=O)N)(NC(=O)C(CC(C(CO)O)O)OC)O
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