Chemical Components in the PDB

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S09 : Summary

Code

S09

One-letter code

X

Molecule name

(1R,2R)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{R},2~{R})-4-oxidanyl-1-[[4-(phenylcarbamoylamino)phenyl]carbonylamino]-2,3-dihydro-1~{H}-indene-2-carboxylic acid

Formula

C24 H21 N3 O5

Formal charge

0

Molecular weight

431.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccccc1)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
SMILES CACTVS 3.385 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)Nc4ccccc4)cc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)NC(=O)Nc2ccc(cc2)C(=O)NC3c4cccc(c4CC3C(=O)O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)Nc4ccccc4)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)NC(=O)Nc2ccc(cc2)C(=O)N[C@H]3c4cccc(c4C[C@H]3C(=O)O)O

IUPAC InChI

InChI=1S/C24H21N3O5/c28-20-8-4-7-17-18(20)13-19(23(30)31)21(17)27-22(29)14-9-11-16(12-10-14)26-24(32)25-15-5-2-1-3-6-15/h1-12,19,21,28H,13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t19-,21+/m1/s1

IUPAC InChI key

UCQXDGPOPJQAQB-CTNGQTDRSA-N
S09

wwPDB Information

Atom count

53 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-23

Last modified at

2022-07-08

Status

Released

Obsoleted

Not Assigned