ISDA: 9WQX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L3W

IUPAC Name: streptothrisamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NCC[C@H]2N/C(=N/[C@H]3CCCCO3)N[C@H]12

InChI: InChI=1S/C11H18N4O2/c16-10-9-7(4-5-12-10)13-11(15-9)14-8-3-1-2-6-17-8/h7-9H,1-6H2,(H,12,16)(H2,13,14,15)/t7-,8-,9+/m1/s1

InChI Key: JCRHWPBTMJXOPQ-HLTSFMKQSA-N

Physiochemical Descriptor:

Formula: C13 H22 N6 O7

Molecular weight: 374.350

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 8

Rotatable Bonds: 7

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(~{Z})-[(3~{a}~{S},7~{R},7~{a}~{S})-7-oxidanyl-4-oxidanylidene-3,3~{a},5,6,7,7~{a}-hexahydro-1~{H}-imidazo[4,5-c]pyridin-2-ylidene]amino]-5-azanyl-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl] carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H22N6O7/c14-5-8(22)9(26-12(15)24)4(2-20)25-11(5)19-13-17-6-3(21)1-16-10(23)7(6)18-13/h3-9,11,20-22H,1-2,14H2,(H2,15,24)(H,16,23)(H2,17,18,19)/t3-,4-,5-,6-,7+,8+,9+,11-/m1/s1
InChIKey	InChI	1.06	GQLPHXXLSAMAOV-ATHMYKBOSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1N=C2N[C@@H]3[C@H](O)CNC(=O)[C@H]3N2
SMILES	CACTVS	3.385	N[CH]1[CH](O)[CH](OC(N)=O)[CH](CO)O[CH]1N=C2N[CH]3[CH](O)CNC(=O)[CH]3N2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1[C@H]([C@@H]2[C@@H](C(=O)N1)N/C(=N\[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)N)/N2)O
SMILES	OpenEye OEToolkits	2.0.7	C1C(C2C(C(=O)N1)NC(=NC3C(C(C(C(O3)CO)OC(=O)N)O)N)N2)O

Chemical Database Mapping

Database	Reference ID
PubChem	57340953