ISDA: 9TLD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JWU

IUPAC Name: Cefdinir, bound form

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: N=C(C(=O)NC[C@@H]1NC=CCS1)c1cscn1

InChI: InChI=1S/C10H12N4OS2/c11-9(7-5-16-6-14-7)10(15)13-4-8-12-2-1-3-17-8/h1-2,5-6,8,11-12H,3-4H2,(H,13,15)/t8-/m1/s1

InChI Key: XEEVVJHCKCFTLO-MRVPVSSYSA-N

Physiochemical Descriptor:

Formula: C14 H15 N5 O5 S2

Molecular weight: 397.429

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 5

Rotatable Bonds: 9

Heavy Atoms: 26

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H15N5O5S2/c1-2-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24)8-5-26-14(15)17-8/h2-3,5,7,12,18,24H,1,4H2,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12-/m1/s1
InChIKey	InChI	1.06	RPHYSNGUBBQJSP-YVCCLBOHSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1scc(n1)C(=N/O)/C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)C=C)C(O)=O
SMILES	CACTVS	3.385	Nc1scc(n1)C(=NO)C(=O)N[CH](C=O)[CH]2NC(=C(CS2)C=C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C=CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)/C(=N\O)/c2csc(n2)N)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	C=CC1=C(NC(SC1)C(C=O)NC(=O)C(=NO)c2csc(n2)N)C(=O)O