Chemical Components in the PDB

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541 : Summary

Code

541

One-letter code

X

Molecule name

(2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide
OpenEye OEToolkits 1.5.0 (2R)-N-hydroxy-2-[(3S)-3-methyl-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2-oxo-pyrrolidin-1-yl]propanamide

Formula

C25 H27 N3 O4

Formal charge

0

Molecular weight

433.5 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NO)C(N4C(=O)C(c3ccc(OCc1c2ccccc2nc(c1)C)cc3)(C)CC4)C
SMILES CACTVS 3.341 C[CH](N1CC[C](C)(C1=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(c2ccccc2n1)COc3ccc(cc3)C4(CCN(C4=O)C(C)C(=O)NO)C
Canonical SMILES CACTVS 3.341 C[C@@H](N1CC[C@](C)(C1=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(c2ccccc2n1)COc3ccc(cc3)[C@@]4(CCN(C4=O)[C@H](C)C(=O)NO)C

IUPAC InChI

InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1

IUPAC InChI key

YDMIPBHQKFOFQW-NSYGIPOTSA-N
541

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned