ISDA: 9V0H

A1EQQ
ZN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EQQ

IUPAC Name: 3-[[(~{E})-1-[3-[[2-(6-ethoxypyridin-3-yl)-5-[[(1~{R})-1-phenylpropyl]carbamoyl]pyrimidin-4-yl]amino]propylamino]-2-nitro-ethenyl]amino]propanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1cnc(-c2cccnc2)nc1

InChI: InChI=1S/C17H14N4O/c22-17(21-9-13-5-2-1-3-6-13)15-11-19-16(20-12-15)14-7-4-8-18-10-14/h1-8,10-12H,9H2,(H,21,22)

InChI Key: PDCMUAQISOGJPM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C29 H36 N8 O6

Molecular weight: 592.646

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 5

Rotatable Bonds: 20

Heavy Atoms: 43

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[[(~{E})-1-[3-[[2-(6-ethoxypyridin-3-yl)-5-[[(1~{R})-1-phenylpropyl]carbamoyl]pyrimidin-4-yl]amino]propylamino]-2-nitro-ethenyl]amino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H36N8O6/c1-3-23(20-9-6-5-7-10-20)35-29(40)22-18-34-27(21-11-12-25(33-17-21)43-4-2)36-28(22)32-15-8-14-30-24(19-37(41)42)31-16-13-26(38)39/h5-7,9-12,17-19,23,30-31H,3-4,8,13-16H2,1-2H3,(H,35,40)(H,38,39)(H,32,34,36)/b24-19+/t23-/m1/s1
InChIKey	InChI	1.06	NBIFWOVULHASHW-VZQSHRDHSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc(cn1)c2ncc(C(=O)N[C@H](CC)c3ccccc3)c(NCCCN\C(NCCC(O)=O)=C/[N+]([O-])=O)n2
SMILES	CACTVS	3.385	CCOc1ccc(cn1)c2ncc(C(=O)N[CH](CC)c3ccccc3)c(NCCCNC(NCCC(O)=O)=C[N+]([O-])=O)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@H](c1ccccc1)NC(=O)c2cnc(nc2NCCCN/C(=C\[N+](=O)[O-])/NCCC(=O)O)c3ccc(nc3)OCC
SMILES	OpenEye OEToolkits	2.0.7	CCC(c1ccccc1)NC(=O)c2cnc(nc2NCCCNC(=C[N+](=O)[O-])NCCC(=O)O)c3ccc(nc3)OCC

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