ISDA: 9V5V

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L90

IUPAC Name: [(1~{S})-4-[2-[1,3-bis(oxidanylidene)isoindol-2-yl]ethyl-oxidanyl-amino]-4-oxidanylidene-1-phenyl-butyl]phosphonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCCc1ccccc1)NCCN1C(=O)c2ccccc2C1=O

InChI: InChI=1S/C20H20N2O3/c23-18(12-6-9-15-7-2-1-3-8-15)21-13-14-22-19(24)16-10-4-5-11-17(16)20(22)25/h1-5,7-8,10-11H,6,9,12-14H2,(H,21,23)

InChI Key: GEAZFHDHFDABTG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H21 N2 O7 P

Molecular weight: 432.364

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 11

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(1~{S})-4-[2-[1,3-bis(oxidanylidene)isoindol-2-yl]ethyl-oxidanyl-amino]-4-oxidanylidene-1-phenyl-butyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H21N2O7P/c23-18(11-10-17(30(27,28)29)14-6-2-1-3-7-14)22(26)13-12-21-19(24)15-8-4-5-9-16(15)20(21)25/h1-9,17,26H,10-13H2,(H2,27,28,29)/t17-/m0/s1
InChIKey	InChI	1.06	UZJQLWWLLJGWPG-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	ON(CCN1C(=O)c2ccccc2C1=O)C(=O)CC[C@@H](c3ccccc3)[P](O)(O)=O
SMILES	CACTVS	3.385	ON(CCN1C(=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(CCN2C(=O)c3ccccc3C2=O)O)P(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(CCC(=O)N(CCN2C(=O)c3ccccc3C2=O)O)P(=O)(O)O