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Summary Geometry Related PDB entries

541

Summary

Name:	(2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE
Formula:	C25 H27 N3 O4
Formal charge:	0
Formula weight:	433.5 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NO)C(N4C(=O)C(c3ccc(OCc1c2ccccc2nc(c1)C)cc3)(C)CC4)C
SMILES_CANONICAL	CACTVS	3.341	C[C@@H](N1CC[C@](C)(C1=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO
SMILES	CACTVS	3.341	C[CH](N1CC[C](C)(C1=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(c2ccccc2n1)COc3ccc(cc3)[C@@]4(CCN(C4=O)[C@H](C)C(=O)NO)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(c2ccccc2n1)COc3ccc(cc3)C4(CCN(C4=O)C(C)C(=O)NO)C
InChI	InChI	1.03	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
InChIKey	InChI	1.03	YDMIPBHQKFOFQW-NSYGIPOTSA-N

219140

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