Chemical Components in the PDB

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CIL : Summary

Code

CIL

One-letter code

X

Molecule name

CILASTATIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (2Z)-7-[(2-amino-2-carboxyethyl)sulfanyl]-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid
OpenEye OEToolkits 1.5.0 (Z)-7-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropyl]carbonylamino]hept-2-enoic acid

Formula

C16 H26 N2 O5 S

Formal charge

0

Molecular weight

358.453 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N\C(=C/CCCCSCC(C(=O)O)N)C(=O)O)C1CC1(C)C
SMILES CACTVS 3.385 CC1(C)C[CH]1C(=O)NC(=CCCCCSCC(N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.5 CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C
Canonical SMILES CACTVS 3.385 CC1(C)C[C@@H]1C(=O)N\C(=C/CCCCSCC(N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.5 CC1(C[C@@H]1C(=O)N/C(=C\CCCCSCC(C(=O)O)N)/C(=O)O)C

IUPAC InChI

InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11?/m1/s1

IUPAC InChI key

DHSUYTOATWAVLW-MSSAFCDDSA-N
CIL

wwPDB Information

Atom count

50 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-02-06

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned