ISDA: 9UJA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L9N

IUPAC Name: Acylated Cefotetan

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C=C1C=N[C@H](CNC(=O)C2SCS2)SC1

InChI: InChI=1S/C9H12N2OS3/c1-6-2-10-7(13-4-6)3-11-8(12)9-14-5-15-9/h2,7,9H,1,3-5H2,(H,11,12)/t7-/m0/s1

InChI Key: IFCKEFFJEKKZTA-ZETCQYMHSA-N

Physiochemical Descriptor:

Formula: C15 H17 N3 O8 S3

Molecular weight: 463.506

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 4

Rotatable Bonds: 10

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-2-[(1~{S})-1-[[4-[1-azanyl-3-oxidanyl-1,3-bis(oxidanylidene)propan-2-yl]-1,3-dithietan-2-yl]carbonylamino]-1-methoxy-2-oxidanylidene-ethyl]-5-methylidene-2~{H}-1,3-thiazine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H17N3O8S3/c1-5-3-27-14(17-7(5)11(24)25)15(4-19,26-2)18-9(21)13-28-12(29-13)6(8(16)20)10(22)23/h4,6,12-14H,1,3H2,2H3,(H2,16,20)(H,18,21)(H,22,23)(H,24,25)/t6?,12?,13-,14-,15-/m0/s1
InChIKey	InChI	1.06	JAEKKYNZIRKHDA-AORIQLDLSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@@](NC(=O)[C@H]1S[C@H](S1)[C@H](C(N)=O)C(O)=O)(C=O)[C@@H]2SCC(=C)C(=N2)C(O)=O
SMILES	CACTVS	3.385	CO[C](NC(=O)[CH]1S[CH](S1)[CH](C(N)=O)C(O)=O)(C=O)[CH]2SCC(=C)C(=N2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CO[C@@](C=O)([C@H]1N=C(C(=C)CS1)C(=O)O)NC(=O)C2SC(S2)C(C(=O)N)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	COC(C=O)(C1N=C(C(=C)CS1)C(=O)O)NC(=O)C2SC(S2)C(C(=O)N)C(=O)O