Chemical Components in the PDB

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NJG : Summary

Code

NJG

One-letter code

X

Molecule name

(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
OpenEye OEToolkits 2.0.7 [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[[4-[(1~{R})-1,2-bis(oxidanyl)ethyl]phenyl]sulfonyl-[(2~{S})-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate

Formula

C30 H42 N2 O9 S

Formal charge

0

Molecular weight

606.727 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(C)CC)S(c4ccc(cc4)C(CO)O)(=O)=O)O
SMILES CACTVS 3.385 CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](O)CO
SMILES OpenEye OEToolkits 2.0.7 CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(CO)O
Canonical SMILES CACTVS 3.385 CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@@H](O)CO
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C@H](CO)O

IUPAC InChI

InChI=1S/C30H42N2O9S/c1-3-20(2)16-32(42(37,38)23-11-9-22(10-12-23)27(35)18-33)17-26(34)25(15-21-7-5-4-6-8-21)31-30(36)41-28-19-40-29-24(28)13-14-39-29/h4-12,20,24-29,33-35H,3,13-19H2,1-2H3,(H,31,36)/t20-,24-,25-,26+,27-,28-,29+/m0/s1

IUPAC InChI key

ZFBZVUBZCNSMDT-XXHYDFKDSA-N
NJG

wwPDB Information

Atom count

84 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-14

Last modified at

2019-08-16

Status

Released

Obsoleted

Not Assigned