Chemical Components in the PDB

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CIB : Summary

Code

CIB

One-letter code

X

Molecule name

2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE

Synonyms

CALPAIN IHIBITOR I

Systematic names

ProgramVersionName
ACDLabs 10.04 N-acetyl-L-leucyl-N-[(1S)-1-formylpentyl]-L-leucinamide
OpenEye OEToolkits 1.5.0 (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]pentanamide

Formula

C20 H37 N3 O4

Formal charge

0

Molecular weight

383.525 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)NC(C(=O)NC(C=O)CCCC)CC(C)C)CC(C)C)C
SMILES CACTVS 3.341 CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(C)=O)C=O
SMILES OpenEye OEToolkits 1.5.0 CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C
Canonical SMILES CACTVS 3.341 CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C

IUPAC InChI

InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1

IUPAC InChI key

FMYKJLXRRQTBOR-BZSNNMDCSA-N
CIB

wwPDB Information

Atom count

64 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-01-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned