Chemical Components in the PDB

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QJS : Summary

Code

QJS

One-letter code

X

Molecule name

5-fluoranyl-3-[[(1~{S},2~{S})-2-phenylcyclopropyl]carbonylamino]-1~{H}-indole-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-fluoranyl-3-[[(1~{S},2~{S})-2-phenylcyclopropyl]carbonylamino]-1~{H}-indole-2-carboxylic acid

Formula

C19 H15 F N2 O3

Formal charge

0

Molecular weight

338.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[CH]3C[CH]3c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2CC2C(=O)Nc3c4cc(ccc4[nH]c3C(=O)O)F
Canonical SMILES CACTVS 3.385 OC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H]3C[C@@H]3c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3c4cc(ccc4[nH]c3C(=O)O)F

IUPAC InChI

InChI=1S/C19H15FN2O3/c20-11-6-7-15-14(8-11)16(17(21-15)19(24)25)22-18(23)13-9-12(13)10-4-2-1-3-5-10/h1-8,12-13,21H,9H2,(H,22,23)(H,24,25)/t12-,13+/m1/s1

IUPAC InChI key

LBCNHUJFDVBZDB-OLZOCXBDSA-N
QJS

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

2017-01-06

Last modified at

2017-02-10

Status

Released

Obsoleted

Not Assigned