Chemical Components in the PDB

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INP : Summary

Code

INP

One-letter code

X

Molecule name

4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[(2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPENT/NYL]-3-PYRROLIDINONE/N

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{(3R)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentyl]-4-oxopyrrolidin-3-yl}-N~2~-[(pyridin-4-ylmethoxy)carbonyl]-L-leucinamide
OpenEye OEToolkits 1.5.0 phenylmethyl N-[(2S)-4-methyl-1-[(1S,3R)-3-[[(2S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxo-pyrrolidin-1-yl]pentan-2-yl]carbamate

Formula

C31 H43 N5 O6

Formal charge

0

Molecular weight

581.703 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCc1ccncc1)NC(C(=O)NC3C(=O)CN(CC(NC(=O)OCc2ccccc2)CC(C)C)C3)CC(C)C
SMILES CACTVS 3.341 CC(C)C[CH](CN1C[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc2ccncc2)C(=O)C1)NC(=O)OCc3ccccc3
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(CN1CC(C(=O)C1)NC(=O)C(CC(C)C)NC(=O)OCc2ccncc2)NC(=O)OCc3ccccc3
Canonical SMILES CACTVS 3.341 CC(C)C[C@@H](CN1C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)C(=O)C1)NC(=O)OCc3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](C[N@]1C[C@H](C(=O)C1)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)NC(=O)OCc3ccccc3

IUPAC InChI

InChI=1S/C31H43N5O6/c1-21(2)14-25(33-30(39)41-19-23-8-6-5-7-9-23)16-36-17-27(28(37)18-36)34-29(38)26(15-22(3)4)35-31(40)42-20-24-10-12-32-13-11-24/h5-13,21-22,25-27H,14-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,40)/t25-,26-,27+/m0/s1

IUPAC InChI key

YCGCXDDZHQMZQY-GMQQYTKMSA-N
INP

wwPDB Information

Atom count

85 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned