Structural Complex
Chemical ID: A1JTS
IUPAC Name: ~{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]-3-phenyl-propanamide
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)CCc2ccccc2)Cc2cccc(c2)CCCCCCN1
InChI: InChI=1S/C32H42N4O4/c37-29(15-14-23-9-5-3-6-10-23)36-28-20-25-13-8-12-24(19-25)11-4-1-2-7-17-33-30(38)22-27(35-32(28)40)21-26-16-18-34-31(26)39/h3,5-6,8-10,12-13,19,26-28H,1-2,4,7,11,14-18,20-22H2,(H,33,38)(H,34,39)(H,35,40)(H,36,37)/t26-,27-,28-/m0/s1
InChI Key: HRQUTPCORMARGL-KCHLEUMXSA-N
Physiochemical Descriptor:
Formula: C32 H42 N4 O5
Molecular weight: 562.700
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 5
Rotatable Bonds: 7
Heavy Atoms: 41
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]-3-phenyl-propanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C32H42N4O5/c37-28(15-14-22-9-5-3-6-10-22)35-27-20-24-13-8-12-23(19-24)11-4-1-2-7-17-33-32(41)29(38)26(36-31(27)40)21-25-16-18-34-30(25)39/h3,5-6,8-10,12-13,19,25-27,29,38H,1-2,4,7,11,14-18,20-21H2,(H,33,41)(H,34,39)(H,35,37)(H,36,40)/t25-,26-,27-,29+/m0/s1
InChIKey InChI 1.06 DOPLALYYQSSXGU-PFWSVGDOSA-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)CCc4ccccc4
SMILES CACTVS 3.385 O[CH]1[CH](C[CH]2CCNC2=O)NC(=O)[CH](Cc3cccc(CCCCCCNC1=O)c3)NC(=O)CCc4ccccc4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCC(=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)CCC(=O)NC2Cc3cccc(c3)CCCCCCNC(=O)C(C(NC2=O)CC4CCNC4=O)O
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