ISDA: 9WML

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 8LJ

IUPAC Name: (2S)-2,3-dihydro-1H-pyrrole-2-carboxylic acid

Formal Charge: 0

Type: L-peptide linking

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=CNCC1

InChI: InChI=1S/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2

InChI Key: RSEBUVRVKCANEP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C5 H7 N O2

Molecular weight: 113.115

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 1

Heavy Atoms: 8

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2S)-2,3-dihydro-1H-pyrrole-2-carboxylic acid
OpenEye OEToolkits	2.0.6	(2~{S})-2,3-dihydro-1~{H}-pyrrole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(O)C1NC=CC1
InChI	InChI	1.03	InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1,3-4,6H,2H2,(H,7,8)/t4-/m0/s1
InChIKey	InChI	1.03	NXOIMAMHRHDCFR-BYPYZUCNSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@H]1CC=CN1
SMILES	CACTVS	3.385	OC(=O)[CH]1CC=CN1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C1C=CN[C@@H]1C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	C1C=CNC1C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	13419850
SureChEMBL	SCHEMBL285357