ISDA: 1NZQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 162

IUPAC Name: (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-3-YLMETHYL)-CARBAMOYL]-PYRROL-1-YL} -1-CYCLOHEXYLMETHYL-2-OXO-ETHYLAMINO)-ACETIC ACID

Formal Charge: 0

Type: peptide-like

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1cc[nH]c1)c1cccn1C(=O)CCC1CCCCC1

InChI: InChI=1S/C19H25N3O2/c23-18(9-8-15-5-2-1-3-6-15)22-12-4-7-17(22)19(24)21-14-16-10-11-20-13-16/h4,7,10-13,15,20H,1-3,5-6,8-9,14H2,(H,21,24)

InChI Key: NEKABGHNFWWZEU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H32 N6 O4

Molecular weight: 456.538

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 5

Rotatable Bonds: 11

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-[(2R)-1-(2-{[(5-carbamimidoyl-1-methyl-1H-pyrrol-3-yl)methyl]carbamoyl}-1H-pyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]glycine
OpenEye OEToolkits	1.7.0	2-[[(2R)-1-[2-[(5-carbamimidoyl-1-methyl-pyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c2cccn2C(=O)C(NCC(=O)O)CC1CCCCC1)NCc3cc(C(=[N@H])N)n(c3)C
SMILES_CANONICAL	CACTVS	3.370	Cn1cc(CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cc1C(N)=N
SMILES	CACTVS	3.370	Cn1cc(CNC(=O)c2cccn2C(=O)[CH](CC3CCCCC3)NCC(O)=O)cc1C(N)=N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cn1cc(cc1C(=N)N)CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O
SMILES	OpenEye OEToolkits	1.7.0	Cn1cc(cc1C(=N)N)CNC(=O)c2cccn2C(=O)C(CC3CCCCC3)NCC(=O)O
InChI	InChI	1.03	InChI=1S/C23H32N6O4/c1-28-14-16(11-19(28)21(24)25)12-27-22(32)18-8-5-9-29(18)23(33)17(26-13-20(30)31)10-15-6-3-2-4-7-15/h5,8-9,11,14-15,17,26H,2-4,6-7,10,12-13H2,1H3,(H3,24,25)(H,27,32)(H,30,31)/t17-/m1/s1
InChIKey	InChI	1.03	NWTFRWIXCVUIDS-QGZVFWFLSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	5287430
ZINC	ZINC000033821163