ISDA: 1DAK

Structural Complex

Chemical ID: DPU

IUPAC Name: MIXED CARBAMIC PHOSPHORIC ACID ANHYDRIDE OF 7,8-DIAMINONONANIC ACID

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C10 H21 N2 O7 P

Molecular weight: 312.257

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 5

Rotatable Bonds: 13

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(7R,8S)-8-amino-7-{[(phosphonooxy)carbonyl]amino}nonanoic acid
OpenEye OEToolkits	1.5.0	(7R,8S)-8-amino-7-(phosphonooxycarbonylamino)nonanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OP(=O)(O)O)NC(CCCCCC(=O)O)C(N)C
SMILES_CANONICAL	CACTVS	3.341	C[C@H](N)[C@@H](CCCCCC(O)=O)NC(=O)O[P](O)(O)=O
SMILES	CACTVS	3.341	C[CH](N)[CH](CCCCCC(O)=O)NC(=O)O[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H]([C@@H](CCCCCC(=O)O)NC(=O)OP(=O)(O)O)N
SMILES	OpenEye OEToolkits	1.5.0	CC(C(CCCCCC(=O)O)NC(=O)OP(=O)(O)O)N
InChI	InChI	1.03	InChI=1S/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/t7-,8+/m0/s1
InChIKey	InChI	1.03	UJJZZEABROBUCE-JGVFFNPUSA-N

Chemical Database Mapping

Database	Reference ID
DrugBank	DB02927
PubChem	445026