Structural Complex
Chemical ID: A1L92
IUPAC Name: [(1~{S})-4-[4-[1,3-bis(oxidanylidene)isoindol-2-yl]butyl-oxidanyl-amino]-4-oxidanylidene-1-phenyl-butyl]phosphonic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCc1ccccc1)NCCCCN1C(=O)c2ccccc2C1=O
InChI: InChI=1S/C22H24N2O3/c25-20(14-8-11-17-9-2-1-3-10-17)23-15-6-7-16-24-21(26)18-12-4-5-13-19(18)22(24)27/h1-5,9-10,12-13H,6-8,11,14-16H2,(H,23,25)
InChI Key: YYCOULMSXFSZEB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C22 H25 N2 O7 P
Molecular weight: 460.417
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 3
Rotatable Bonds: 13
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(1~{S})-4-[4-[1,3-bis(oxidanylidene)isoindol-2-yl]butyl-oxidanyl-amino]-4-oxidanylidene-1-phenyl-butyl]phosphonic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C22H25N2O7P/c25-20(13-12-19(32(29,30)31)16-8-2-1-3-9-16)24(28)15-7-6-14-23-21(26)17-10-4-5-11-18(17)22(23)27/h1-5,8-11,19,28H,6-7,12-15H2,(H2,29,30,31)/t19-/m0/s1
InChIKey InChI 1.06 ZACURSPHGIHASI-IBGZPJMESA-N
SMILES_CANONICAL CACTVS 3.385 ON(CCCCN1C(=O)c2ccccc2C1=O)C(=O)CC[C@@H](c3ccccc3)[P](O)(O)=O
SMILES CACTVS 3.385 ON(CCCCN1C(=O)c2ccccc2C1=O)C(=O)CC[CH](c3ccccc3)[P](O)(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@H](CCC(=O)N(CCCCN2C(=O)c3ccccc3C2=O)O)P(=O)(O)O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(CCC(=O)N(CCCCN2C(=O)c3ccccc3C2=O)O)P(=O)(O)O
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