ISDA: 3PDQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KC6

IUPAC Name: 4'-[(2-aminoethyl)carbamoyl]-2,2'-bipyridine-4-carboxylic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccccn2)nc1

InChI: InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H

InChI Key: ROFVEXUMMXZLPA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H14 N4 O3

Molecular weight: 286.286

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4'-[(2-aminoethyl)carbamoyl]-2,2'-bipyridine-4-carboxylic acid
OpenEye OEToolkits	1.7.0	2-[4-(2-azanylethylcarbamoyl)pyridin-2-yl]pyridine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c2ccnc(c1nccc(C(=O)NCCN)c1)c2
SMILES_CANONICAL	CACTVS	3.370	NCCNC(=O)c1ccnc(c1)c2cc(ccn2)C(O)=O
SMILES	CACTVS	3.370	NCCNC(=O)c1ccnc(c1)c2cc(ccn2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cnc(cc1C(=O)NCCN)c2cc(ccn2)C(=O)O
SMILES	OpenEye OEToolkits	1.7.0	c1cnc(cc1C(=O)NCCN)c2cc(ccn2)C(=O)O
InChI	InChI	1.03	InChI=1S/C14H14N4O3/c15-3-6-18-13(19)9-1-4-16-11(7-9)12-8-10(14(20)21)2-5-17-12/h1-2,4-5,7-8H,3,6,15H2,(H,18,19)(H,20,21)
InChIKey	InChI	1.03	RTGDPYNAIULBPL-UHFFFAOYSA-N

Chemical Database Mapping