Chemical Components in the PDB

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IBA : Summary

Code

IBA

One-letter code

X

Molecule name

4-[(2R)-2-(AMINOMETHYL)-2-(HYDROXYMETHYL)-5-OXOPYRROLIDIN-1-YL]-3-[(1-ETHYLPROPYL)AMINO]BENZOIC ACID

Synonyms

1-(4-CARBOXY-2-(3-PENTYLAMINO)PHENYL)-5-AMINOMETHYL-5-HYDROXYMETHYL-PYRROLIDIN-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid
OpenEye OEToolkits 1.5.0 4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxo-pyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid

Formula

C18 H27 N3 O4

Formal charge

0

Molecular weight

349.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CN)CO)NC(CC)CC
SMILES CACTVS 3.341 CCC(CC)Nc1cc(ccc1N2C(=O)CC[C]2(CN)CO)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CN)CO)C(=O)O
Canonical SMILES CACTVS 3.341 CCC(CC)Nc1cc(ccc1N2C(=O)CC[C@@]2(CN)CO)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC(CC)Nc1cc(ccc1N2C(=O)CC[C@@]2(CN)CO)C(=O)O

IUPAC InChI

InChI=1S/C18H27N3O4/c1-3-13(4-2)20-14-9-12(17(24)25)5-6-15(14)21-16(23)7-8-18(21,10-19)11-22/h5-6,9,13,20,22H,3-4,7-8,10-11,19H2,1-2H3,(H,24,25)/t18-/m1/s1

IUPAC InChI key

ZEZFFRWWHKSMEB-GOSISDBHSA-N
IBA

wwPDB Information

Atom count

52 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-31

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned