ChemComp-9Y9: tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dih...

Basic information

• Entry: Database: PDB chemical components / ID: 9Y9
• Name: Name: tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate

Chemical information

Composition

Formula: C₂₅H₃₃FN₂O₅S / Number of atoms: 67 / Formula weight: 492.603 / Formal charge: 0

Others

3th9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9Y9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TH9

History

Create component	Aug 24, 2011

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Details

SMILES

• ACDLabs 12.01: O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)CN3CC(Cc2c(ccc(F)c2)S3(=O)=O)C
• CACTVS 3.370: C[CH]1CN(C[CH](O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1
• OpenEye OEToolkits 1.7.2: CC1Cc2cc(ccc2S(=O)(=O)N(C1)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O)F

SMILES CANONICAL

• CACTVS 3.370: C[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1
• OpenEye OEToolkits 1.7.2: C[C@H]1Cc2cc(ccc2S(=O)(=O)[N@@](C1)C[C@H]([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O)F

InChI

• InChI 1.03: InChI=1S/C25H33FN2O5S/c1-17-12-19-14-20(26)10-11-23(19)34(31,32)28(15-17)16-22(29)21(13-18-8-6-5-7-9-18)27-24(30)33-25(2,3)4/h5-11,14,17,21-22,29H,12-13,15-16H2,1-4H3,(H,27,30)/t17-,21-,22+/m0/s1

InChIKey

• InChI 1.03: KMJVCYPPUACVBA-BULFRSBZSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
• OpenEye OEToolkits 1.7.2: tert-butyl N-[(2S,3R)-4-[(2S,4S)-7-fluoranyl-4-methyl-1,1-bis(oxidanylidene)-4,5-dihydro-3H-1$l^{6},2-benzothiazepin-2-yl]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate

PDB entries

Showing all 1 items

PDB-3th9:
Crystal Structure of HIV-1 Protease Mutant Q7K V32I L63I with a cyclic sulfonamide inhibitor