ISDA: 1A6W

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NIP

IUPAC Name: 4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION

Formal Charge: -1

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H16 I N2 O6

Molecular weight: 435.191

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	6-{[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino}hexanoate
OpenEye OEToolkits	1.5.0	6-[2-(4-hydroxy-3-iodo-5-nitro-phenyl)ethanoylamino]hexanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Ic1cc(cc([N+]([O-])=O)c1O)CC(=O)NCCCCCC([O-])=O
SMILES_CANONICAL	CACTVS	3.341	Oc1c(I)cc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O
SMILES	CACTVS	3.341	Oc1c(I)cc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1c(cc(c(c1[N+](=O)[O-])O)I)CC(=O)NCCCCCC(=O)[O-]
SMILES	OpenEye OEToolkits	1.5.0	c1c(cc(c(c1[N+](=O)[O-])O)I)CC(=O)NCCCCCC(=O)[O-]
InChI	InChI	1.03	InChI=1S/C14H17IN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)/p-1
InChIKey	InChI	1.03	LKGGMBQFWIIXJM-UHFFFAOYSA-M

Chemical Database Mapping

Database	Reference ID
DrugBank	DB08273
PubChem	46937138