ISDA: 9V5U

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L9Z

IUPAC Name: [(1~{S})-4-[2-benzamidoethyl(oxidanyl)amino]-4-oxidanylidene-1-phenyl-butyl]phosphonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCCc1ccccc1)NCCNC(=O)c1ccccc1

InChI: InChI=1S/C19H22N2O2/c22-18(13-7-10-16-8-3-1-4-9-16)20-14-15-21-19(23)17-11-5-2-6-12-17/h1-6,8-9,11-12H,7,10,13-15H2,(H,20,22)(H,21,23)

InChI Key: XJVREMZHSPBJDB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H23 N2 O6 P

Molecular weight: 406.369

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 12

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(1~{S})-4-[2-benzamidoethyl(oxidanyl)amino]-4-oxidanylidene-1-phenyl-butyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H23N2O6P/c22-18(12-11-17(28(25,26)27)15-7-3-1-4-8-15)21(24)14-13-20-19(23)16-9-5-2-6-10-16/h1-10,17,24H,11-14H2,(H,20,23)(H2,25,26,27)/t17-/m0/s1
InChIKey	InChI	1.06	DBUYREUCBASEMC-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	ON(CCNC(=O)c1ccccc1)C(=O)CC[C@@H](c2ccccc2)[P](O)(O)=O
SMILES	CACTVS	3.385	ON(CCNC(=O)c1ccccc1)C(=O)CC[CH](c2ccccc2)[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@H](CCC(=O)N(CCNC(=O)c2ccccc2)O)P(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(CCC(=O)N(CCNC(=O)c2ccccc2)O)P(=O)(O)O