Chemical Components in the PDB

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CLY : Summary

Code

CLY

One-letter code

X

Molecule name

CLINDAMYCIN

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl 7-chloro-6,7,8-trideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside
OpenEye OEToolkits 1.5.0 (1R,2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyl-oxan-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide

Formula

C18 H33 Cl N2 O5 S

Formal charge

0

Molecular weight

424.983 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClC(C)C(NC(=O)C1N(C)CC(CCC)C1)C2OC(SC)C(O)C(O)C2O
SMILES CACTVS 3.341 CCC[CH]1C[CH](N(C)C1)C(=O)N[CH]([CH](C)Cl)[CH]2O[CH](SC)[CH](O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl
Canonical SMILES CACTVS 3.341 CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC[C@@H]1C[C@H]([N@@](C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl

IUPAC InChI

InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1

IUPAC InChI key

KDLRVYVGXIQJDK-AWPVFWJPSA-N
CLY

wwPDB Information

Atom count

60 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2001-09-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned