Chemical Components in the PDB

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F1Q : Summary

Code

F1Q

One-letter code

X

Molecule name

ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino]ethanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino]ethanoate

Formula

C14 H19 N7 O3

Formal charge

0

Molecular weight

333.346 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)CNC(=O)N(Cc1[nH]nnn1)Cc2ccc(N)cc2
SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2[nH]nnn2
Canonical SMILES CACTVS 3.385 CCOC(=O)CNC(=O)N(Cc1[nH]nnn1)Cc2ccc(N)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2[nH]nnn2

IUPAC InChI

InChI=1S/C14H19N7O3/c1-2-24-13(22)7-16-14(23)21(9-12-17-19-20-18-12)8-10-3-5-11(15)6-4-10/h3-6H,2,7-9,15H2,1H3,(H,16,23)(H,17,18,19,20)

IUPAC InChI key

MIBVKXZGDPDKCH-UHFFFAOYSA-N
F1Q

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-16

Last modified at

2018-11-02

Status

Released

Obsoleted

Not Assigned