Chemical Components in the PDB

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T2R : Summary

Code

T2R

One-letter code

X

Molecule name

(1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate

Formula

C33 H44 N4 O8 S

Formal charge

0

Molecular weight

656.789 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(NC(C)C)oc2c(n1)ccc(c2)S(=O)(N(CC(O)C(NC(OC4CC3C5C(OC3)OC4C5)=O)Cc6ccccc6)CC(C)C)=O
SMILES CACTVS 3.385 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2C[CH]3CO[CH]4O[CH]2C[CH]34)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5
SMILES OpenEye OEToolkits 2.0.7 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3COC4C3CC2O4)O)S(=O)(=O)c5ccc6c(c5)oc(n6)NC(C)C
Canonical SMILES CACTVS 3.385 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2C[C@H]3CO[C@H]4O[C@@H]2C[C@@H]34)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2C[C@H]3CO[C@@H]4[C@H]3C[C@H]2O4)O)S(=O)(=O)c5ccc6c(c5)oc(n6)NC(C)C

IUPAC InChI

InChI=1S/C33H44N4O8S/c1-19(2)16-37(46(40,41)23-10-11-25-28(14-23)44-32(35-25)34-20(3)4)17-27(38)26(12-21-8-6-5-7-9-21)36-33(39)45-29-13-22-18-42-31-24(22)15-30(29)43-31/h5-11,14,19-20,22,24,26-27,29-31,38H,12-13,15-18H2,1-4H3,(H,34,35)(H,36,39)/t22-,24-,26-,27+,29-,30+,31-/m0/s1

IUPAC InChI key

LVSYGMOPBBVUQW-LZYYYSQTSA-N
T2R

wwPDB Information

Atom count

90 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-31

Last modified at

2020-05-08

Status

Released

Obsoleted

Not Assigned