Chemical Components in the PDB

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YKP : Summary

Code

YKP

One-letter code

X

Molecule name

(1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S)-2-[(N-{[(1S)-1-(4,4-difluorocyclohexyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[(2~{S})-2-[[(1~{S})-1-[4,4-bis(fluoranyl)cyclohexyl]ethoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

Formula

C22 H37 F2 N3 O8 S

Formal charge

0

Molecular weight

541.606 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)CC(NC(=O)OC(C)C1CCC(F)(F)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)O[CH](C)C1CCC(F)(F)CC1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC(C)C2CCC(CC2)(F)F
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)O[C@@H](C)C1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](C1CCC(CC1)(F)F)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)O

IUPAC InChI

InChI=1S/C22H37F2N3O8S/c1-12(2)10-16(27-21(31)35-13(3)14-4-7-22(23,24)8-5-14)19(29)26-17(20(30)36(32,33)34)11-15-6-9-25-18(15)28/h12-17,20,30H,4-11H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t13-,15-,16-,17-,20-/m0/s1

IUPAC InChI key

YRNJEPAFOLVHMN-ZZKADIETSA-N
YKP

wwPDB Information

Atom count

73 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-11

Last modified at

2021-03-19

Status

Released

Obsoleted

Not Assigned