ChemComp-CTY: CLARITHROMYCIN

Basic information

• Entry: Database: PDB chemical components / ID: CTY
• Name: Name: clarithromycin
• Comment: antibiotic*YM

Chemical information

Composition

Formula: C₃₈H₆₉NO₁₃ / Number of atoms: 121 / Formula weight: 747.953 / Formal charge: 0

Others

1j5a

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: CTY / Model coordinates PDB-ID: 1J5A

History

Create component	Sep 18, 2001
Modify descriptor	Jun 4, 2011

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Details

SMILES

• ACDLabs 10.04: O=C3OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(OC)(C)C(OC1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C
• CACTVS 3.341: CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH](O)[C]1(C)O)OC
• OpenEye OEToolkits 1.5.0: CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O

SMILES CANONICAL

• CACTVS 3.341: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
• OpenEye OEToolkits 1.5.0: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O

InChI

• InChI 1.03: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1

InChIKey

• InChI 1.03: AGOYDEPGAOXOCK-KCBOHYOISA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name)
• OpenEye OEToolkits 1.5.0: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

PDB entries

Showing all 5 items

PDB-1j5a:
STRUCTURAL BASIS FOR THE INTERACTION OF ANTIBIOTICS WITH THE PEPTIDYL TRANSFERASE CENTER IN EUBACTERIA

PDB-5igj:
Macrolide 2'-phosphotransferase type I - complex with guanosine and clarithromycin

PDB-5igw:
Macrolide 2'-phosphotransferase type II - complex with GDP and clarithromycin

PDB-6u18:
Directed evolution of a biosensor selective for the macrolide antibiotic clarithromycin

PDB-7f0d:
Cryo-EM structure of Mycobacterium tuberculosis 50S ribosome subunit bound with clarithromycin