ISDA: 9UJ5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L87

IUPAC Name: Acylated Cefprozil

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C=C1C=N[C@H](CNC(=O)Cc2ccccc2)SC1

InChI: InChI=1S/C14H16N2OS/c1-11-8-16-14(18-10-11)9-15-13(17)7-12-5-3-2-4-6-12/h2-6,8,14H,1,7,9-10H2,(H,15,17)/t14-/m0/s1

InChI Key: MONXLJYACOSOGX-AWEZNQCLSA-N

Physiochemical Descriptor:

Formula: C18 H21 N3 O5 S

Molecular weight: 391.441

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 4

Rotatable Bonds: 10

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S},5~{Z})-2-[(1~{R})-1-[[(2~{S})-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxidanylidene-ethyl]-5-propylidene-2~{H}-1,3-thiazine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H21N3O5S/c1-2-3-11-9-27-17(21-15(11)18(25)26)13(8-22)20-16(24)14(19)10-4-6-12(23)7-5-10/h3-8,13-14,17,23H,2,9,19H2,1H3,(H,20,24)(H,25,26)/b11-3+/t13-,14+,17+/m1/s1
InChIKey	InChI	1.06	HNFSEOTXXHWIMD-FUINVQLHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC/C=C/1CS[C@H](N=C/1C(O)=O)[C@H](NC(=O)[C@@H](N)c2ccc(O)cc2)C=O
SMILES	CACTVS	3.385	CCC=C1CS[CH](N=C1C(O)=O)[CH](NC(=O)[CH](N)c2ccc(O)cc2)C=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC/C=C/1\CS[C@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)[C@H](c2ccc(cc2)O)N
SMILES	OpenEye OEToolkits	2.0.7	CCC=C1CSC(N=C1C(=O)O)C(C=O)NC(=O)C(c2ccc(cc2)O)N