Chemical Components in the PDB

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YCK : Summary

Code

YCK

One-letter code

X

Molecule name

N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide
OpenEye OEToolkits 2.0.7 [(3~{R})-4-[[3-[2-[[(2~{S})-2-azanyl-4-methyl-pentanoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

Formula

C17 H35 N4 O8 P

Formal charge

0

Molecular weight

454.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(N)CC(C)C
SMILES CACTVS 3.385 CC(C)C[CH](N)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)N
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](N)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)N

IUPAC InChI

InChI=1S/C17H35N4O8P/c1-11(2)9-12(18)15(24)21-8-7-19-13(22)5-6-20-16(25)14(23)17(3,4)10-29-30(26,27)28/h11-12,14,23H,5-10,18H2,1-4H3,(H,19,22)(H,20,25)(H,21,24)(H2,26,27,28)/t12-,14-/m0/s1

IUPAC InChI key

OHVFVHYHCFDMRA-JSGCOSHPSA-N
YCK

wwPDB Information

Atom count

65 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-24

Last modified at

2023-06-16

Status

Released

Obsoleted

Not Assigned