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Summary Geometry Related PDB entries

C28

Summary

Name:	N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE
Formula:	C19 H26 F4 N4 O4 S
Formal charge:	0
Formula weight:	482.493 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[1-(aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide
OpenEye OEToolkits	1.5.0	(2R)-N-[1-(aminomethyl)cyclopropyl]-3-morpholin-4-ylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N1CCOCC1)CC(C(=O)NC2(CN)CC2)NC(c3ccc(F)cc3)C(F)(F)F
SMILES_CANONICAL	CACTVS	3.341	NCC1(CC1)NC(=O)[C@H](C[S](=O)(=O)N2CCOCC2)N[C@@H](c3ccc(F)cc3)C(F)(F)F
SMILES	CACTVS	3.341	NCC1(CC1)NC(=O)[CH](C[S](=O)(=O)N2CCOCC2)N[CH](c3ccc(F)cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1[C@@H](C(F)(F)F)N[C@@H](CS(=O)(=O)N2CCOCC2)C(=O)NC3(CC3)CN)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(C(F)(F)F)NC(CS(=O)(=O)N2CCOCC2)C(=O)NC3(CC3)CN)F
InChI	InChI	1.03	InChI=1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1
InChIKey	InChI	1.03	BJIKKEHGGYGGIX-HOTGVXAUSA-N

223532

PDB entries from 2024-08-07

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