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- ChemComp-I4I: 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: I4I
NameName: 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C26H32N4O8 / Number of atoms: 70 / Formula weight: 528.554 / Formal charge: 0
Others

4bgi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I4I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BGI
History
Create componentMar 27, 2013
Initial releaseDec 4, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C1OC(C(C(=O)NC(C(O)C(C(=O)OC1C(C)C)C)Cc2cccnc2)NC(=O)c3ncccc3O)C
CACTVS 3.370CC(C)[CH]1OC(=O)[CH](C)[CH](O)[CH](Cc2cccnc2)NC(=O)[CH](NC(=O)c3ncccc3O)[CH](C)OC1=O
OpenEye OEToolkits 1.7.6CC1C(C(NC(=O)C(C(OC(=O)C(OC1=O)C(C)C)C)NC(=O)c2c(cccn2)O)Cc3cccnc3)O

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3ncccc3O)[C@@H](C)OC1=O
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H]([C@@H](NC(=O)[C@H]([C@H](OC(=O)[C@H](OC1=O)C(C)C)C)NC(=O)c2c(cccn2)O)Cc3cccnc3)O

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InChI

InChI 1.03InChI=1S/C26H32N4O8/c1-13(2)22-26(36)37-15(4)19(30-24(34)20-18(31)8-6-10-28-20)23(33)29-17(11-16-7-5-9-27-12-16)21(32)14(3)25(35)38-22/h5-10,12-15,17,19,21-22,31-32H,11H2,1-4H3,(H,29,33)(H,30,34)/t14-,15-,17+,19+,21+,22-/m1/s1

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InChIKey

InChI 1.03ZCNHOXIPSWXQHI-PMWBZGJESA-N

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SYSTEMATIC NAME

ACDLabs 12.013-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxamide
OpenEye OEToolkits 1.7.6N-[(2R,5R,6S,9S,10S,11R)-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-oxidanyl-pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4bgi:
Crystal structure of InhA(S94A) mutant in complex with OH-141

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