Chemical Components in the PDB

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998 : Summary

Code

998

One-letter code

X

Molecule name

N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-methyl-L-alanyl-3-methyl-L-valyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide
OpenEye OEToolkits 1.5.0 (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-methylaminopropanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

Formula

C25 H38 N4 O3

Formal charge

0

Molecular weight

442.594 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC2c1ccccc1CCC2)C3N(C(=O)C(NC(=O)C(NC)C)C(C)(C)C)CCC3
SMILES CACTVS 3.341 CN[CH](C)C(=O)N[CH](C(=O)N1CCC[CH]1C(=O)N[CH]2CCCc3ccccc23)C(C)(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC2CCCc3c2cccc3)C(C)(C)C)NC
Canonical SMILES CACTVS 3.341 CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3ccccc23)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3c2cccc3)C(C)(C)C)NC

IUPAC InChI

InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1

IUPAC InChI key

JUJIMRZGUBTJRV-NASSWSRMSA-N
998

wwPDB Information

Atom count

70 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned