Chemical Components in the PDB

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YV6 : Summary

Code

YV6

One-letter code

X

Molecule name

methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate
OpenEye OEToolkits 2.0.7 methyl (3~{S})-1-[(2~{S})-3-(3-hydroxyphenyl)-2-[[(2~{S})-3-methyl-2-(4-sulfanylbutanoylamino)butanoyl]amino]propanoyl]-1,2-diazinane-3-carboxylate

Formula

C24 H36 N4 O6 S

Formal charge

0

Molecular weight

508.631 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCCC(N1)C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(=O)CCCS)C(C)C
SMILES CACTVS 3.385 COC(=O)[CH]1CCCN(N1)C(=O)[CH](Cc2cccc(O)c2)NC(=O)[CH](NC(=O)CCCS)C(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(C(=O)NC(Cc1cccc(c1)O)C(=O)N2CCCC(N2)C(=O)OC)NC(=O)CCCS
Canonical SMILES CACTVS 3.385 COC(=O)[C@@H]1CCCN(N1)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)CCCS)C(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](C(=O)N[C@@H](Cc1cccc(c1)O)C(=O)N2CCC[C@H](N2)C(=O)OC)NC(=O)CCCS

IUPAC InChI

InChI=1S/C24H36N4O6S/c1-15(2)21(26-20(30)10-6-12-35)22(31)25-19(14-16-7-4-8-17(29)13-16)23(32)28-11-5-9-18(27-28)24(33)34-3/h4,7-8,13,15,18-19,21,27,29,35H,5-6,9-12,14H2,1-3H3,(H,25,31)(H,26,30)/t18-,19-,21-/m0/s1

IUPAC InChI key

VHGYJBMAJUGDAM-ZJOUEHCJSA-N
YV6

wwPDB Information

Atom count

71 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-22

Last modified at

2024-04-19

Status

Released

Obsoleted

Not Assigned