ISDA: 9WY5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MCE

IUPAC Name: 4-oxidanylidene-4-[[6-oxidanylidene-5-[(3-phenylphenyl)methylcarbamoyl]-1~{H}-pyrimidin-2-yl]amino]butanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1cccc(-c2ccccc2)c1)c1cnc[nH]c1=O

InChI: InChI=1S/C18H15N3O2/c22-17(16-11-19-12-21-18(16)23)20-10-13-5-4-8-15(9-13)14-6-2-1-3-7-14/h1-9,11-12H,10H2,(H,20,22)(H,19,21,23)

InChI Key: FJRUPZNMPXZHPN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H20 N4 O5

Molecular weight: 420.418

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-oxidanylidene-4-[[6-oxidanylidene-5-[(3-phenylphenyl)methylcarbamoyl]-1~{H}-pyrimidin-2-yl]amino]butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H20N4O5/c27-18(9-10-19(28)29)25-22-24-13-17(21(31)26-22)20(30)23-12-14-5-4-8-16(11-14)15-6-2-1-3-7-15/h1-8,11,13H,9-10,12H2,(H,23,30)(H,28,29)(H2,24,25,26,27,31)
InChIKey	InChI	1.06	VCOPQSOIAYXCGU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CCC(=O)NC1=NC=C(C(=O)NCc2cccc(c2)c3ccccc3)C(=O)N1
SMILES	CACTVS	3.385	OC(=O)CCC(=O)NC1=NC=C(C(=O)NCc2cccc(c2)c3ccccc3)C(=O)N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cccc(c2)CNC(=O)C3=CN=C(NC3=O)NC(=O)CCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cccc(c2)CNC(=O)C3=CN=C(NC3=O)NC(=O)CCC(=O)O