ISDA: 2H3E

Structural Complex

Chemical ID: 6PR

IUPAC Name: (S)-4-AMINO-4-OXO-3-(2-PHOSPHONOACETAMIDO)BUTANOIC ACID

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C6 H11 N2 O7 P

Molecular weight: 254.135

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 5

Rotatable Bonds: 8

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	N~2~-(phosphonoacetyl)-L-alpha-asparagine
OpenEye OEToolkits	1.5.0	(3S)-4-amino-4-oxo-3-(2-phosphonoethanoylamino)butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C(=O)N)CC(=O)O)CP(=O)(O)O
SMILES_CANONICAL	CACTVS	3.341	NC(=O)[C@H](CC(O)=O)NC(=O)C[P](O)(O)=O
SMILES	CACTVS	3.341	NC(=O)[CH](CC(O)=O)NC(=O)C[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C([C@@H](C(=O)N)NC(=O)CP(=O)(O)O)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	C(C(C(=O)N)NC(=O)CP(=O)(O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C6H11N2O7P/c7-6(12)3(1-5(10)11)8-4(9)2-16(13,14)15/h3H,1-2H2,(H2,7,12)(H,8,9)(H,10,11)(H2,13,14,15)/t3-/m0/s1
InChIKey	InChI	1.03	HCFYWDYKLQITSR-VKHMYHEASA-N

Chemical Database Mapping

Database	Reference ID
PubChem	11957399
ZINC	ZINC000016052095