Chemical Components in the PDB

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7XT : Summary

Code

7XT

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]-3-methyl-L-isovalyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(benzyloxy)carbonyl]-3-methyl-L-isovalyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
OpenEye OEToolkits 2.0.7 (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-4,4-dimethyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate

Formula

C28 H44 N4 O6

Formal charge

0

Molecular weight

532.672 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(C)(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO
SMILES CACTVS 3.385 CC(C)[C](C)(NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(C)(C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2
Canonical SMILES CACTVS 3.385 CC(C)[C@](C)(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@](C)(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2

IUPAC InChI

InChI=1S/C28H44N4O6/c1-18(2)28(6,32-26(37)38-17-19-10-8-7-9-11-19)25(36)31-22(15-27(3,4)5)24(35)30-21(16-33)14-20-12-13-29-23(20)34/h7-11,18,20-22,33H,12-17H2,1-6H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t20-,21-,22-,28-/m0/s1

IUPAC InChI key

OSUADHICZNMIND-STFWXSJUSA-N
7XT

wwPDB Information

Atom count

82 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-23

Last modified at

2022-07-15

Status

Released

Obsoleted

Not Assigned