Chemical Components in the PDB

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N3P : Summary

Code

N3P

One-letter code

X

Molecule name

N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 [3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl] dihydrogen phosphate

Formula

C17 H13 Cl N O5 P

Formal charge

0

Molecular weight

377.716 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc3ccc(NC(=O)c2cc1ccccc1cc2OP(=O)(O)O)cc3
SMILES CACTVS 3.341 O[P](O)(=O)Oc1cc2ccccc2cc1C(=O)Nc3ccc(Cl)cc3
SMILES OpenEye OEToolkits 1.5.0 c1ccc2cc(c(cc2c1)C(=O)Nc3ccc(cc3)Cl)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 O[P](O)(=O)Oc1cc2ccccc2cc1C(=O)Nc3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2cc(c(cc2c1)C(=O)Nc3ccc(cc3)Cl)OP(=O)(O)O

IUPAC InChI

InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)

IUPAC InChI key

RQAQWBFHPMSXKR-UHFFFAOYSA-N
N3P

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned