ISDA: 3DQR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JI2

IUPAC Name: N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C[C@@H]2CCNC2)nc1

InChI: InChI=1S/C10H14N2/c1-2-5-12-10(3-1)7-9-4-6-11-8-9/h1-3,5,9,11H,4,6-8H2/t9-/m0/s1

InChI Key: IPCCHDSTQIMBLA-VIFPVBQESA-N

Physiochemical Descriptor:

Formula: C12 H21 N5

Molecular weight: 235.329

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine
OpenEye OEToolkits	1.5.0	N-[(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(N)cccc1CC2CNCC2NCCN
SMILES_CANONICAL	CACTVS	3.341	NCCN[C@@H]1CNC[C@@H]1Cc2cccc(N)n2
SMILES	CACTVS	3.341	NCCN[CH]1CNC[CH]1Cc2cccc(N)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCN
SMILES	OpenEye OEToolkits	1.5.0	c1cc(nc(c1)N)CC2CNCC2NCCN
InChI	InChI	1.03	InChI=1S/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/m0/s1
InChIKey	InChI	1.03	BETYXZSFUFTOLC-GXSJLCMTSA-N

Chemical Database Mapping