ISDA: 4FKQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 42K

IUPAC Name: 4-[(2Z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Nc2ccc3[nH]nnc3c2/C1=N/Nc1ccccc1

InChI: InChI=1S/C14H10N6O/c21-14-13(18-16-8-4-2-1-3-5-8)11-9(15-14)6-7-10-12(11)19-20-17-10/h1-7,16H,(H,15,18,21)(H,17,19,20)

InChI Key: FZRZHHTYHZCNIF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H11 N7 O3 S

Molecular weight: 357.347

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 4

Rotatable Bonds: 4

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	1.7.6	4-[(2Z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,17H,(H2,15,23,24)(H,16,19,22)(H,18,20,21)
InChIKey	InChI	1.03	AQAPFJBZSZVEGI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4[nH]nnc4c23)cc1
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc4[nH]nnc4c23)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1N/N=C\2/c3c(ccc4c3nn[nH]4)NC2=O)S(=O)(=O)N
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1NN=C2c3c(ccc4c3nn[nH]4)NC2=O)S(=O)(=O)N

Chemical Database Mapping

Database	Reference ID
ZINC	ZINC000027433401
SureChEMBL	SCHEMBL5894679