C71 Ligand Summary Page - RCSB PDB

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227,933 Structures from the PDB 1,068,577 Computed Structure Models (CSM)

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Data API C71

N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFONYL)ETHANIMIDOYL]-L-ALANINAMIDE

Find entries where: C71 as a non-polymer is covalently linked to polymer or other heterogen groups 1 entriesFind related ligands:Similar Ligands (Stereospecific)Similar Ligands (including Stereoisomers)Similar Ligands (Quick Screen)Similar Ligands (Substructure Stereospecific)Similar Ligands (Substructure including Stereoisomers)Toggle HydrogenToggle Labels

Chemical Component Summary
Name	N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFONYL)ETHANIMIDOYL]-L-ALANINAMIDE
Identifiers	(2S)-N-[4-(aminomethyl)-1,1-dioxo-thian-4-yl]-3-(1-methylcyclopentyl)-2-[(C-methyl-N-(phenylsulfonyl)carbonimidoyl)amino]propanamide
Formula	C23 H36 N4 O5 S2
Molecular Weight	512.686
Type	NON-POLYMER
Isomeric SMILES	C/C(=N\S(=O)(=O)c1ccccc1)/N[C@@H](CC2(CCCC2)C)C(=O)NC3(CCS(=O)(=O)CC3)CN
InChI	InChI=1S/C23H36N4O5S2/c1-18(27-34(31,32)19-8-4-3-5-9-19)25-20(16-22(2)10-6-7-11-22)21(28)26-23(17-24)12-14-33(29,30)15-13-23/h3-5,8-9,20H,6-7,10-17,24H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKey	HHATUZWPRPHWDY-FQEVSTJZSA-N

Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	1
Bond Count	72
Aromatic Bond Count	6

Related Resource References

Resource Name	Reference
PubChem	11840931

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