ISDA: 1O9M

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: PA2

IUPAC Name: PAROMOMYCIN (RING 2)

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCCCC1

InChI: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

InChI Key: XDTMQSROBMDMFD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H14 N2 O2

Molecular weight: 146.188

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 4

Rotatable Bonds: 4

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol
OpenEye OEToolkits	1.5.0	(1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC1CC(N)CC(N)C1O
SMILES_CANONICAL	CACTVS	3.341	N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)C1
SMILES	CACTVS	3.341	N[CH]1C[CH](N)[CH](O)[CH](O)C1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C1[C@@H](C[C@@H]([C@H]([C@@H]1N)O)O)N
SMILES	OpenEye OEToolkits	1.5.0	C1C(CC(C(C1N)O)O)N
InChI	InChI	1.03	InChI=1S/C6H14N2O2/c7-3-1-4(8)6(10)5(9)2-3/h3-6,9-10H,1-2,7-8H2/t3-,4+,5-,6-/m0/s1
InChIKey	InChI	1.03	QOLDZWBHLDQIJR-FSIIMWSLSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	5289102
ChEBI	72340