Structural Complex
Chemical ID: A1JTT
IUPAC Name: ~{N}-[(3~{S},6~{S},7~{R},13~{Z})-7-oxidanyl-4,8-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-5,9-diazabicyclo[14.3.1]icosa-1(19),13,16(20),17-tetraen-3-yl]-2-phenyl-ethanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1C[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@@H](NC(=O)Cc2ccccc2)Cc2cccc(c2)CCCCCCN1
InChI: InChI=1S/C31H40N4O4/c36-28-21-26(20-25-14-16-33-30(25)38)34-31(39)27(35-29(37)19-23-10-5-3-6-11-23)18-24-13-8-12-22(17-24)9-4-1-2-7-15-32-28/h3,5-6,8,10-13,17,25-27H,1-2,4,7,9,14-16,18-21H2,(H,32,36)(H,33,38)(H,34,39)(H,35,37)/t25-,26-,27-/m0/s1
InChI Key: TXZLLLRWVQCBLA-QKDODKLFSA-N
Physiochemical Descriptor:
Formula: C31 H40 N4 O5
Molecular weight: 548.673
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 5
Rotatable Bonds: 6
Heavy Atoms: 40
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[(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]-2-phenyl-ethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C31H40N4O5/c36-27(19-22-10-5-3-6-11-22)34-26-18-23-13-8-12-21(17-23)9-4-1-2-7-15-32-31(40)28(37)25(35-30(26)39)20-24-14-16-33-29(24)38/h3,5-6,8,10-13,17,24-26,28,37H,1-2,4,7,9,14-16,18-20H2,(H,32,40)(H,33,38)(H,34,36)(H,35,39)/t24-,25-,26-,28+/m0/s1
InChIKey InChI 1.06 GOSDPJQRLKSNNB-KJNQLLBQSA-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)Cc4ccccc4
SMILES CACTVS 3.385 O[CH]1[CH](C[CH]2CCNC2=O)NC(=O)[CH](Cc3cccc(CCCCCCNC1=O)c3)NC(=O)Cc4ccccc4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(=O)N[C@H]2Cc3cccc(c3)CCCCCCNC(=O)[C@@H]([C@@H](NC2=O)C[C@@H]4CCNC4=O)O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(=O)NC2Cc3cccc(c3)CCCCCCNC(=O)C(C(NC2=O)CC4CCNC4=O)O
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