ISDA: 9TD4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JVG

IUPAC Name: 1-[2-(2-oxidanylidene-5-phenyl-1,3-benzoxazol-3-yl)ethanoylamino]cyclohexane-1-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1c(=O)oc2ccc(-c3ccccc3)cc21)NC1CCCCC1

InChI: InChI=1S/C21H22N2O3/c24-20(22-17-9-5-2-6-10-17)14-23-18-13-16(15-7-3-1-4-8-15)11-12-19(18)26-21(23)25/h1,3-4,7-8,11-13,17H,2,5-6,9-10,14H2,(H,22,24)

InChI Key: DYNURCHPRIYZDI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H22 N2 O5

Molecular weight: 394.420

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[2-(2-oxidanylidene-5-phenyl-1,3-benzoxazol-3-yl)ethanoylamino]cyclohexane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H22N2O5/c25-19(23-22(20(26)27)11-5-2-6-12-22)14-24-17-13-16(15-7-3-1-4-8-15)9-10-18(17)29-21(24)28/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,23,25)(H,26,27)
InChIKey	InChI	1.06	PSOPXXBDGZDEIU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)Oc3ccc(cc23)c4ccccc4
SMILES	CACTVS	3.385	OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)Oc3ccc(cc23)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc3c(c2)N(C(=O)O3)CC(=O)NC4(CCCCC4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc3c(c2)N(C(=O)O3)CC(=O)NC4(CCCCC4)C(=O)O

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