Chemical Components in the PDB

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O61 : Summary

Code

O61

One-letter code

X

Molecule name

N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxamide
OpenEye OEToolkits 1.7.2 N-[(2S)-1-[2-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]ethylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]-3-oxidanylidene-4H-1,4-benzothiazine-7-carboxamide

Formula

C27 H24 Cl N7 O3 S

Formal charge

0

Molecular weight

562.043 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2cc(c(n1nnnc1)cc2)CCNC(=O)C(NC(=O)c4ccc3c(SCC(=O)N3)c4)Cc5ccccc5
SMILES CACTVS 3.370 Clc1ccc(n2cnnn2)c(CCNC(=O)[CH](Cc3ccccc3)NC(=O)c4ccc5NC(=O)CSc5c4)c1
SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)CC(C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)SCC(=O)N5
Canonical SMILES CACTVS 3.370 Clc1ccc(n2cnnn2)c(CCNC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccc5NC(=O)CSc5c4)c1
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)C[C@@H](C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)SCC(=O)N5

IUPAC InChI

InChI=1S/C27H24ClN7O3S/c28-20-7-9-23(35-16-30-33-34-35)18(13-20)10-11-29-27(38)22(12-17-4-2-1-3-5-17)32-26(37)19-6-8-21-24(14-19)39-15-25(36)31-21/h1-9,13-14,16,22H,10-12,15H2,(H,29,38)(H,31,36)(H,32,37)/t22-/m0/s1

IUPAC InChI key

IAXDWTLDVZYTHX-QFIPXVFZSA-N

Has sub-components

 BXW , BXR
O61

wwPDB Information

Atom count

63 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-25

Last modified at

2012-04-06

Status

Released

Obsoleted

Not Assigned