ISDA: 9UVZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L9P

IUPAC Name: 3-[[4-[4-[[(1~{R})-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cnoc1-c1ccccc1)OCc1ccccc1

InChI: InChI=1S/C17H14N2O3/c20-17(21-12-13-7-3-1-4-8-13)19-15-11-18-22-16(15)14-9-5-2-6-10-14/h1-11H,12H2,(H,19,20)

InChI Key: DEPIJZVDXRNQSA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H23 Cl N2 O5 S

Molecular weight: 474.957

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[[4-[4-[[(1~{R})-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)/t15-/m1/s1
InChIKey	InChI	1.06	LLIFMNUXGDHTRO-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](OC(=O)Nc1c(C)noc1c2ccc(CSCCC(O)=O)cc2)c3ccccc3Cl
SMILES	CACTVS	3.385	C[CH](OC(=O)Nc1c(C)noc1c2ccc(CSCCC(O)=O)cc2)c3ccccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(on1)c2ccc(cc2)CSCCC(=O)O)NC(=O)O[C@H](C)c3ccccc3Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(on1)c2ccc(cc2)CSCCC(=O)O)NC(=O)OC(C)c3ccccc3Cl

Chemical Database Mapping