Chemical Components in the PDB

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YVN : Summary

Code

YVN

One-letter code

X

Molecule name

N-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-valyl-L-aspartamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-valyl-L-aspartamide
OpenEye OEToolkits 1.5.0 [4-[(1S,2R,3R)-2-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxo-butan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoyl]-3-(methylcarbamoyl)cyclopropyl]phenyl] dihydrogen phosphate

Formula

C21 H30 N5 O9 P

Formal charge

0

Molecular weight

527.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)CC(C(=O)N)NC(=O)C(NC(=O)C2C(C(=O)NC)C2c1ccc(OP(=O)(O)O)cc1)C(C)C
SMILES CACTVS 3.341 CNC(=O)[CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(N)=O)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C1C(C1C(=O)NC)c2ccc(cc2)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@@H]1[C@H]([C@H]1C(=O)NC)c2ccc(cc2)OP(=O)(O)O

IUPAC InChI

InChI=1S/C21H30N5O9P/c1-9(2)17(21(31)25-12(18(23)28)8-13(22)27)26-20(30)16-14(15(16)19(29)24-3)10-4-6-11(7-5-10)35-36(32,33)34/h4-7,9,12,14-17H,8H2,1-3H3,(H2,22,27)(H2,23,28)(H,24,29)(H,25,31)(H,26,30)(H2,32,33,34)/t12-,14-,15+,16+,17-/m0/s1

IUPAC InChI key

LVYNAUCEOQBVSW-RDDKANTKSA-N
YVN

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned