ISDA: 6Q39

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HDQ

IUPAC Name: 3-[(3~{S},4~{R})-4-azanyl-4-carboxy-1-[[(2~{S})-piperidin-2-yl]methyl]pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide

Formal Charge: -1

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CC[C@@H](CN2CCCC2)NC1

InChI: InChI=1S/C10H20N2/c1-2-6-11-10(5-1)9-12-7-3-4-8-12/h10-11H,1-9H2/t10-/m0/s1

InChI Key: GJJCBYJAVZCDCB-JTQLQIEISA-N

Physiochemical Descriptor:

Formula: C14 H29 B N3 O5

Molecular weight: 330.208

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 6

Rotatable Bonds: 11

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	3-[(3~{S},4~{R})-4-azanyl-4-carboxy-1-[[(2~{S})-piperidin-2-yl]methyl]pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H29BN3O5/c16-14(13(19)20)10-18(9-12-5-1-2-7-17-12)8-11(14)4-3-6-15(21,22)23/h11-12,17,21-23H,1-10,16H2,(H,19,20)/q-1/t11-,12-,14-/m0/s1
InChIKey	InChI	1.03	UAQSNVVPOJZDTG-OBJOEFQTSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@]1(CN(C[C@@H]2CCCCN2)C[C@@H]1CCC[B-](O)(O)O)C(O)=O
SMILES	CACTVS	3.385	N[C]1(CN(C[CH]2CCCCN2)C[CH]1CCC[B-](O)(O)O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	[B-](CCC[C@H]1CN(C[C@]1(C(=O)O)N)C[C@@H]2CCCCN2)(O)(O)O
SMILES	OpenEye OEToolkits	2.0.6	[B-](CCCC1CN(CC1(C(=O)O)N)CC2CCCCN2)(O)(O)O

Chemical Database Mapping

Database	Reference ID
PubChem	138857925