Structural Complex
Chemical ID: A1JT7
IUPAC Name: ~{N}-[(3~{R},6~{R},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]-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)C/C=C\CCCN1
InChI: InChI=1S/C32H40N4O4/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/h1,3-6,8-10,12-13,19,26-28H,2,7,11,14-18,20-22H2,(H,33,38)(H,34,39)(H,35,40)(H,36,37)/b4-1-/t26-,27+,28+/m0/s1
InChI Key: PSWNLIDKKIKINO-BNQCMNNBSA-N
Physiochemical Descriptor:
Formula: C32 H40 N4 O5
Molecular weight: 560.684
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~{R},6~{R},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]-3-phenyl-propanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C32H40N4O5/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/h1,3-6,8-10,12-13,19,25-27,29,38H,2,7,11,14-18,20-21H2,(H,33,41)(H,34,39)(H,35,37)(H,36,40)/b4-1-/t25-,26+,27+,29+/m0/s1
InChIKey InChI 1.06 ZXPXYVKBPYWZRC-NNTPMLDPSA-N
SMILES_CANONICAL CACTVS 3.385 O[C@@H]1[C@@H](C[C@@H]2CCNC2=O)NC(=O)[C@@H](Cc3cccc(C\C=C/CCCNC1=O)c3)NC(=O)CCc4ccccc4
SMILES CACTVS 3.385 O[CH]1[CH](C[CH]2CCNC2=O)NC(=O)[CH](Cc3cccc(CC=CCCCNC1=O)c3)NC(=O)CCc4ccccc4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCC(=O)N[C@@H]2Cc3cccc(c3)C/C=C\CCCNC(=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)CC=CCCCNC(=O)C(C(NC2=O)CC4CCNC4=O)O
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