Structural Complex
Chemical ID: A1JTR
IUPAC Name: N-[(3R,6R,7R)-7-oxidanyl-4,8-bis(oxidanylidene)-6-[[(3S)-2-oxidanylidenepyrrolidin-3-yl]methyl]-5,9-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-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)CCCCCN1
InChI: InChI=1S/C30H38N4O4/c35-27-20-25(19-24-13-15-32-29(24)37)33-30(38)26(34-28(36)18-22-9-3-1-4-10-22)17-23-12-7-11-21(16-23)8-5-2-6-14-31-27/h1,3-4,7,9-12,16,24-26H,2,5-6,8,13-15,17-20H2,(H,31,35)(H,32,37)(H,33,38)(H,34,36)/t24-,25+,26+/m0/s1
InChI Key: BZHRAIQATSFAQP-JIMJEQGWSA-N
Physiochemical Descriptor:
Formula: C30 H38 N4 O5
Molecular weight: 534.647
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 5
Rotatable Bonds: 6
Heavy Atoms: 39
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[(3~{R},6~{R},7~{R})-7-oxidanyl-4,8-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-5,9-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-3-yl]-2-phenyl-ethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C30H38N4O5/c35-26(18-21-9-3-1-4-10-21)33-25-17-22-12-7-11-20(16-22)8-5-2-6-14-31-30(39)27(36)24(34-29(25)38)19-23-13-15-32-28(23)37/h1,3-4,7,9-12,16,23-25,27,36H,2,5-6,8,13-15,17-19H2,(H,31,39)(H,32,37)(H,33,35)(H,34,38)/t23-,24+,25+,27+/m0/s1
InChIKey InChI 1.06 SQZKEEYHZISICG-AMBDWCSGSA-N
SMILES_CANONICAL CACTVS 3.385 O[C@@H]1[C@@H](C[C@@H]2CCNC2=O)NC(=O)[C@@H](Cc3cccc(CCCCCNC1=O)c3)NC(=O)Cc4ccccc4
SMILES CACTVS 3.385 O[CH]1[CH](C[CH]2CCNC2=O)NC(=O)[CH](Cc3cccc(CCCCCNC1=O)c3)NC(=O)Cc4ccccc4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(=O)N[C@@H]2Cc3cccc(c3)CCCCCNC(=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)CCCCCNC(=O)C(C(NC2=O)CC4CCNC4=O)O
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