ISDA: 9XZ8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CRG

IUPAC Name: 2-({(3R,4R)-3-hydroxy-4-[(phosphonooxy)methyl]pyrrolidin-1-yl}methyl)benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CN2CCCC2)cc1

InChI: InChI=1S/C11H15N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-3,6-7H,4-5,8-10H2

InChI Key: CWEGCQIIDCZZED-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H18 N O7 P

Molecular weight: 331.258

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 4

Rotatable Bonds: 9

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-({(3R,4R)-3-hydroxy-4-[(phosphonooxy)methyl]pyrrolidin-1-yl}methyl)benzoic acid
OpenEye OEToolkits	3.1.0.0	2-[[(3~{R},4~{R})-3-oxidanyl-4-(phosphonooxymethyl)pyrrolidin-1-yl]methyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)c1ccccc1CN1CC(COP(=O)(O)O)C(O)C1
InChI	InChI	1.06	InChI=1S/C13H18NO7P/c15-12-7-14(6-10(12)8-21-22(18,19)20)5-9-3-1-2-4-11(9)13(16)17/h1-4,10,12,15H,5-8H2,(H,16,17)(H2,18,19,20)/t10-,12+/m1/s1
InChIKey	InChI	1.06	PVFQHQLAHSVBMA-PWSUYJOCSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1CN(C[C@@H]1CO[P](O)(O)=O)Cc2ccccc2C(O)=O
SMILES	CACTVS	3.385	O[CH]1CN(C[CH]1CO[P](O)(O)=O)Cc2ccccc2C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)CN2C[C@@H]([C@H](C2)O)COP(=O)(O)O)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)CN2CC(C(C2)O)COP(=O)(O)O)C(=O)O