Structural Complex
Chemical ID: A1JPI
IUPAC Name: (7~{S},10~{S},13~{S})-13-(methylamino)-10-(2-methylpropyl)-18-oxidanyl-9,12-bis(oxidanylidene)-2,4,8,11-tetrazatricyclo[13.3.1.1^{2,5}]icosa-1(19),3,5(20),15,17-pentaene-7-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCc2cccc(c2)-n2cnc(c2)CCNC(=O)CN1
InChI: InChI=1S/C16H18N4O2/c21-15-5-4-12-2-1-3-14(8-12)20-10-13(19-11-20)6-7-17-16(22)9-18-15/h1-3,8,10-11H,4-7,9H2,(H,17,22)(H,18,21)
InChI Key: DZYKFHZGIAGUKB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C22 H29 N5 O5
Molecular weight: 443.496
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 5
Rotatable Bonds: 8
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (7~{S},10~{S},13~{S})-13-(methylamino)-10-(2-methylpropyl)-18-oxidanyl-9,12-bis(oxidanylidene)-2,4,8,11-tetrazatricyclo[13.3.1.1^{2,5}]icosa-1(19),3,5(20),15,17-pentaene-7-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C22H29N5O5/c1-12(2)6-16-21(30)26-17(22(31)32)9-14-10-27(11-24-14)18-8-13(4-5-19(18)28)7-15(23-3)20(29)25-16/h4-5,8,10-12,15-17,23,28H,6-7,9H2,1-3H3,(H,25,29)(H,26,30)(H,31,32)/t15-,16-,17-/m0/s1
InChIKey InChI 1.06 AMDXWHXRNUKYAT-ULQDDVLXSA-N
SMILES_CANONICAL CACTVS 3.385 CN[C@H]1Cc2ccc(O)c(c2)n3cnc(C[C@H](NC(=O)[C@H](CC(C)C)NC1=O)C(O)=O)c3
SMILES CACTVS 3.385 CN[CH]1Cc2ccc(O)c(c2)n3cnc(C[CH](NC(=O)[CH](CC(C)C)NC1=O)C(O)=O)c3
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)C[C@H]1C(=O)N[C@@H](Cc2cn(cn2)-c3cc(ccc3O)C[C@@H](C(=O)N1)NC)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC1C(=O)NC(Cc2cn(cn2)-c3cc(ccc3O)CC(C(=O)N1)NC)C(=O)O
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