ISDA: 9UJ8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L9M

IUPAC Name: Acylated Cefovecin

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: N=C(C(=O)NC[C@@H]1N=CCCS1)c1cscn1

InChI: InChI=1S/C10H12N4OS2/c11-9(7-5-16-6-14-7)10(15)13-4-8-12-2-1-3-17-8/h2,5-6,8,11H,1,3-4H2,(H,13,15)/t8-/m1/s1

InChI Key: CGWYBHJJHWYREX-MRVPVSSYSA-N

Physiochemical Descriptor:

Formula: C17 H23 N5 O6 S2

Molecular weight: 457.524

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 4

Rotatable Bonds: 14

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R},5~{R})-2-[(1~{S})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-(4-oxidanylbutyl)-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H23N5O6S2/c1-28-22-13(11-8-30-17(18)20-11)14(25)19-10(6-24)15-21-12(16(26)27)9(7-29-15)4-2-3-5-23/h6,8-10,15,23H,2-5,7H2,1H3,(H2,18,20)(H,19,25)(H,26,27)/b22-13-/t9-,10-,15+/m0/s1
InChIKey	InChI	1.06	YHATZFJNVVQWAS-QTAJFMBVSA-N
SMILES_CANONICAL	CACTVS	3.385	CO\N=C(/C(=O)N[C@@H](C=O)[C@H]1SC[C@H](CCCCO)C(=N1)C(O)=O)c2csc(N)n2
SMILES	CACTVS	3.385	CON=C(C(=O)N[CH](C=O)[CH]1SC[CH](CCCCO)C(=N1)C(O)=O)c2csc(N)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H](C=O)[C@@H]2N=C([C@H](CS2)CCCCO)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CON=C(c1csc(n1)N)C(=O)NC(C=O)C2N=C(C(CS2)CCCCO)C(=O)O