Chemical Components in the PDB

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0LJ : Summary

Code

0LJ

One-letter code

X

Molecule name

N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
OpenEye OEToolkits 1.7.6 N'-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide

Formula

C18 H17 Cl F N5 O2

Formal charge

0

Molecular weight

389.811 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3NC(=[N@H])N
SMILES CACTVS 3.370 NC(=N)N[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)NC(=N)N
Canonical SMILES CACTVS 3.370 NC(=N)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(/N)\N[C@@H]1Cc2ccccc2[C@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl

IUPAC InChI

InChI=1S/C18H17ClFN5O2/c19-12-6-5-10(8-13(12)20)23-16(26)17(27)25-15-11-4-2-1-3-9(11)7-14(15)24-18(21)22/h1-6,8,14-15H,7H2,(H,23,26)(H,25,27)(H4,21,22,24)/t14-,15-/m1/s1

IUPAC InChI key

ICNIHLCRBSFIFO-HUUCEWRRSA-N
0LJ

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-17

Last modified at

2012-04-27

Status

Released

Obsoleted

Not Assigned