Chemical Components in the PDB

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59Z : Summary

Code

59Z

One-letter code

X

Molecule name

{2-[(phosphonomethyl)carbamoyl]-1H-benzo[g]indol-1-yl}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-[(phosphonomethyl)carbamoyl]-1H-benzo[g]indol-1-yl}acetic acid
OpenEye OEToolkits 1.9.2 2-[2-(phosphonomethylcarbamoyl)benzo[g]indol-1-yl]ethanoic acid

Formula

C16 H15 N2 O6 P

Formal charge

0

Molecular weight

362.274 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(NC(c2cc3ccc1c(cccc1)c3n2CC(O)=O)=O)P(O)(=O)O
SMILES CACTVS 3.385 OC(=O)Cn1c(cc2ccc3ccccc3c12)C(=O)NC[P](O)(O)=O
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)ccc3c2n(c(c3)C(=O)NCP(=O)(O)O)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)Cn1c(cc2ccc3ccccc3c12)C(=O)NC[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)ccc3c2n(c(c3)C(=O)NCP(=O)(O)O)CC(=O)O

IUPAC InChI

InChI=1S/C16H15N2O6P/c19-14(20)8-18-13(16(21)17-9-25(22,23)24)7-11-6-5-10-3-1-2-4-12(10)15(11)18/h1-7H,8-9H2,(H,17,21)(H,19,20)(H2,22,23,24)

IUPAC InChI key

JUZJWGPHICAWME-UHFFFAOYSA-N
59Z

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-28

Last modified at

2016-07-08

Status

Released

Obsoleted

Not Assigned