Chemical Components in the PDB

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I37 : Summary

Code

I37

One-letter code

X

Molecule name

4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide
OpenEye OEToolkits 1.9.2 4-azanyl-N-[1-(cyanomethylcarbamoyl)cyclohexyl]-3-fluoranyl-benzamide

Formula

C16 H19 F N4 O2

Formal charge

0

Molecular weight

318.346 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1(C(=O)NCC#N)CCCCC1)c2ccc(N)c(F)c2
SMILES CACTVS 3.385 Nc1ccc(cc1F)C(=O)NC2(CCCCC2)C(=O)NCC#N
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1C(=O)NC2(CCCCC2)C(=O)NCC#N)F)N
Canonical SMILES CACTVS 3.385 Nc1ccc(cc1F)C(=O)NC2(CCCCC2)C(=O)NCC#N
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1C(=O)NC2(CCCCC2)C(=O)NCC#N)F)N

IUPAC InChI

InChI=1S/C16H19FN4O2/c17-12-10-11(4-5-13(12)19)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)

IUPAC InChI key

NEJGUCSKQVFSJQ-UHFFFAOYSA-N
I37

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-08

Last modified at

2015-09-18

Status

Released

Obsoleted

Not Assigned