Structural Complex
Chemical ID: A1JQY
IUPAC Name: 1-[(3~{S},6~{S},7~{R})-7-oxidanyl-4,8-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-5,9-diazabicyclo[14.3.1]icosa-1(19),16(20),17-trien-3-yl]-3-[2,2,2-tris(fluoranyl)ethyl]urea
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1C[C@H](C[C@@H]2CCNC2=O)NC(=O)CCc2cccc(c2)CCCCCCN1
InChI: InChI=1S/C23H33N3O3/c27-21-10-9-18-8-5-7-17(14-18)6-3-1-2-4-12-24-22(28)16-20(26-21)15-19-11-13-25-23(19)29/h5,7-8,14,19-20H,1-4,6,9-13,15-16H2,(H,24,28)(H,25,29)(H,26,27)/t19-,20-/m0/s1
InChI Key: ZEXYJWMXTLMQQC-PMACEKPBSA-N
Physiochemical Descriptor:
Formula: C26 H36 F3 N5 O5
Molecular weight: 555.590
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 6
Rotatable Bonds: 5
Heavy Atoms: 39
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1-[(3~{S},6~{S},7~{R})-7-oxidanyl-4,8-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-5,9-diazabicyclo[14.3.1]icosa-1(19),16(20),17-trien-3-yl]-3-[2,2,2-tris(fluoranyl)ethyl]urea
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C26H36F3N5O5/c27-26(28,29)15-32-25(39)34-20-13-17-8-5-7-16(12-17)6-3-1-2-4-10-30-24(38)21(35)19(33-23(20)37)14-18-9-11-31-22(18)36/h5,7-8,12,18-21,35H,1-4,6,9-11,13-15H2,(H,30,38)(H,31,36)(H,33,37)(H2,32,34,39)/t18-,19-,20-,21+/m0/s1
InChIKey InChI 1.06 AIUFARATQUNECP-XSDIEEQYSA-N
SMILES_CANONICAL CACTVS 3.385 O[C@@H]1[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](Cc3cccc(CCCCCCNC1=O)c3)NC(=O)NCC(F)(F)F
SMILES CACTVS 3.385 O[CH]1[CH](C[CH]2CCNC2=O)NC(=O)[CH](Cc3cccc(CCCCCCNC1=O)c3)NC(=O)NCC(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc2cc(c1)C[C@@H](C(=O)N[C@H]([C@H](C(=O)NCCCCCC2)O)C[C@@H]3CCNC3=O)NC(=O)NCC(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1cc2cc(c1)CC(C(=O)NC(C(C(=O)NCCCCCC2)O)CC3CCNC3=O)NC(=O)NCC(F)(F)F
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