Chemical Components in the PDB

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A8X : Summary

Code

A8X

One-letter code

X

Molecule name

3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

Synonyms

Ramatroban

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[(3~{R})-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

Formula

C21 H21 F N2 O4 S

Formal charge

0

Molecular weight

416.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCn1c2CC[CH](Cc2c3ccccc13)N[S](=O)(=O)c4ccc(F)cc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c3c(n2CCC(=O)O)CCC(C3)NS(=O)(=O)c4ccc(cc4)F
Canonical SMILES CACTVS 3.385 OC(=O)CCn1c2CC[C@H](Cc2c3ccccc13)N[S](=O)(=O)c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c3c(n2CCC(=O)O)CC[C@H](C3)NS(=O)(=O)c4ccc(cc4)F

IUPAC InChI

InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1

IUPAC InChI key

LDXDSHIEDAPSSA-OAHLLOKOSA-N
A8X

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned