Chemical Components in the PDB

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SSF : Summary

Code

SSF

One-letter code

X

Molecule name

2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid
OpenEye OEToolkits 1.7.2 2-azanyl-5-(1-methoxy-2-methyl-indolizin-3-yl)carbonyl-benzoic acid

Formula

C18 H16 N2 O4

Formal charge

0

Molecular weight

324.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1c(N)ccc(c1)C(=O)c2c(c(OC)c3ccccn23)C
SMILES CACTVS 3.370 COc1c(C)c(n2ccccc12)C(=O)c3ccc(N)c(c3)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 Cc1c(c2ccccn2c1C(=O)c3ccc(c(c3)C(=O)O)N)OC
Canonical SMILES CACTVS 3.370 COc1c(C)c(n2ccccc12)C(=O)c3ccc(N)c(c3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1c(c2ccccn2c1C(=O)c3ccc(c(c3)C(=O)O)N)OC

IUPAC InChI

InChI=1S/C18H16N2O4/c1-10-15(20-8-4-3-5-14(20)17(10)24-2)16(21)11-6-7-13(19)12(9-11)18(22)23/h3-9H,19H2,1-2H3,(H,22,23)

IUPAC InChI key

SNMCWIDCSPHZRD-UHFFFAOYSA-N
SSF

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-02

Last modified at

2012-06-01

Status

Released

Obsoleted

Not Assigned