ISDA: 9UWC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EQG

IUPAC Name: (2~{Z})-2-[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]iminopentanedioic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2[nH]ccc2c1

InChI: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

InChI Key: SIKJAQJRHWYJAI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H16 N2 O6

Molecular weight: 332.308

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{Z})-2-[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]iminopentanedioic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H16N2O6/c19-14(20)6-5-12(15(21)22)18-13(16(23)24)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,13,17H,5-7H2,(H,19,20)(H,21,22)(H,23,24)/b18-12-/t13-/m0/s1
InChIKey	InChI	1.06	PLXJOHPNMLSFRC-CYUIRQCWSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CCC(=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(O)=O
SMILES	CACTVS	3.385	OC(=O)CCC(=N[CH](Cc1c[nH]c2ccccc12)C(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)/N=C(/CCC(=O)O)\C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N=C(CCC(=O)O)C(=O)O