ISDA: 2PUZ

CL
FE
MG
NIG

Structural Complex

Chemical ID: NIG

IUPAC Name: N-(IMINOMETHYL)-L-GLUTAMIC ACID

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C6 H10 N2 O4

Molecular weight: 174.155

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 5

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	N-[(Z)-iminomethyl]-L-glutamic acid
OpenEye OEToolkits	1.5.0	(2S)-2-methanimidamidopentanedioic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CCC(NC=[N@H])C(=O)O
SMILES_CANONICAL	CACTVS	3.341	OC(=O)CC[C@H](NC=N)C(O)=O
SMILES	CACTVS	3.341	OC(=O)CC[CH](NC=N)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	[H]/N=C\N[C@@H](CCC(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	[H]N=CNC(CCC(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
InChIKey	InChI	1.03	NRXIKWMTVXPVEF-BYPYZUCNSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	439233
ChEBI	CHEBI:7274
SureChEMBL	188480
HMDB	HMDB0000854