Chemical Components in the PDB

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7P2 : Summary

Code

7P2

One-letter code

X

Molecule name

2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid
OpenEye OEToolkits 1.9.2 2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid

Formula

C18 H20 N O8 P

Formal charge

0

Molecular weight

409.327 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCCP(O)(=O)O)C(=O)O
SMILES CACTVS 3.385 OC(=O)c1ccccc1Nc2ccc(OCCCC[P](O)(O)=O)cc2C(O)=O
SMILES OpenEye OEToolkits 1.9.2 c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCCP(=O)(O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccccc1Nc2ccc(OCCCC[P](O)(O)=O)cc2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCCP(=O)(O)O

IUPAC InChI

InChI=1S/C18H20NO8P/c20-17(21)13-5-1-2-6-15(13)19-16-8-7-12(11-14(16)18(22)23)27-9-3-4-10-28(24,25)26/h1-2,5-8,11,19H,3-4,9-10H2,(H,20,21)(H,22,23)(H2,24,25,26)

IUPAC InChI key

VJUHVFNGPLDDFZ-UHFFFAOYSA-N
7P2

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-27

Last modified at

2016-05-27

Status

Released

Obsoleted

Not Assigned