ISDA: 5AGM

Structural Complex

Chemical ID: WT2

IUPAC Name: (S)-2-AMINO-5-(2-OXOACETIMIDAMIDO)PENTANOIC ACID

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C7 H13 N3 O3

Molecular weight: 187.196

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N~5~-[(1Z)-2-oxoethanimidoyl]-L-ornithine
OpenEye OEToolkits	1.7.6	(2S)-2-azanyl-5-(2-oxidanylideneethanimidoylamino)pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)CCCNC(=[N@H])C=O
InChI	InChI	1.03	InChI=1S/C7H13N3O3/c8-5(7(12)13)2-1-3-10-6(9)4-11/h4-5H,1-3,8H2,(H2,9,10)(H,12,13)/t5-/m0/s1
InChIKey	InChI	1.03	JPSGSOHVMKIFBG-YFKPBYRVSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](CCCNC(=N)C=O)C(O)=O
SMILES	CACTVS	3.385	N[CH](CCCNC(=N)C=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C(C[C@@H](C(=O)O)N)CNC(=N)C=O
SMILES	OpenEye OEToolkits	1.7.6	C(CC(C(=O)O)N)CNC(=N)C=O

Chemical Database Mapping

Database	Reference ID
PubChem	137350145
ZINC	ZINC000263620614