Structural Complex
Chemical ID: A1L91
IUPAC Name: [(1~{S})-4-[3-[1,3-bis(oxidanylidene)isoindol-2-yl]propyl-oxidanyl-amino]-4-oxidanylidene-1-phenyl-butyl]phosphonic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCc1ccccc1)NCCCN1C(=O)c2ccccc2C1=O
InChI: InChI=1S/C21H22N2O3/c24-19(13-6-10-16-8-2-1-3-9-16)22-14-7-15-23-20(25)17-11-4-5-12-18(17)21(23)26/h1-5,8-9,11-12H,6-7,10,13-15H2,(H,22,24)
InChI Key: CXWCCWVMEIXXBP-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C21 H23 N2 O7 P
Molecular weight: 446.390
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 3
Rotatable Bonds: 12
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(1~{S})-4-[3-[1,3-bis(oxidanylidene)isoindol-2-yl]propyl-oxidanyl-amino]-4-oxidanylidene-1-phenyl-butyl]phosphonic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C21H23N2O7P/c24-19(12-11-18(31(28,29)30)15-7-2-1-3-8-15)23(27)14-6-13-22-20(25)16-9-4-5-10-17(16)21(22)26/h1-5,7-10,18,27H,6,11-14H2,(H2,28,29,30)/t18-/m0/s1
InChIKey InChI 1.06 KPFQXDOCICOTFX-SFHVURJKSA-N
SMILES_CANONICAL CACTVS 3.385 ON(CCCN1C(=O)c2ccccc2C1=O)C(=O)CC[C@@H](c3ccccc3)[P](O)(O)=O
SMILES CACTVS 3.385 ON(CCCN1C(=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(CCCN2C(=O)c3ccccc3C2=O)O)P(=O)(O)O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(CCC(=O)N(CCCN2C(=O)c3ccccc3C2=O)O)P(=O)(O)O
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