Chemical Components in the PDB

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52T : Summary

Code

52T

One-letter code

X

Molecule name

(4R,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
OpenEye OEToolkits 1.9.2 [(4R,7R)-1-[(4-methoxyphenyl)methyl]-7-methyl-7-oxidanyl-5,6-dihydro-4H-benzotriazol-4-yl] N-propan-2-ylcarbamate

Formula

C19 H26 N4 O4

Formal charge

0

Molecular weight

374.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(n2c1c(C(OC(NC(C)C)=O)CCC1(O)C)nn2)c3ccc(cc3)OC
SMILES CACTVS 3.385 COc1ccc(Cn2nnc3[CH](CC[C](C)(O)c23)OC(=O)NC(C)C)cc1
SMILES OpenEye OEToolkits 1.9.2 CC(C)NC(=O)OC1CCC(c2c1nnn2Cc3ccc(cc3)OC)(C)O
Canonical SMILES CACTVS 3.385 COc1ccc(Cn2nnc3[C@@H](CC[C@@](C)(O)c23)OC(=O)NC(C)C)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)NC(=O)O[C@@H]1CC[C@@](c2c1nnn2Cc3ccc(cc3)OC)(C)O

IUPAC InChI

InChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19-/m1/s1

IUPAC InChI key

CDAJJINZTVFCPA-DNVCBOLYSA-N
52T

wwPDB Information

Atom count

53 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-20

Last modified at

2016-01-08

Status

Released

Obsoleted

Not Assigned