Chemical Components in the PDB

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1XB : Summary

Code

1XB

One-letter code

X

Molecule name

2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide

Formula

C20 H18 Cl N3 O2 S

Formal charge

0

Molecular weight

399.894 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc4ccc(C2=NC(c1onc(c1c3sc(c(c23)C)C)C)CC(=O)N)cc4
SMILES CACTVS 3.385 Cc1sc2c3c(C)noc3[CH](CC(N)=O)N=C(c4ccc(Cl)cc4)c2c1C
SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc-2c1C(=NC(c3c2c(no3)C)CC(=O)N)c4ccc(cc4)Cl)C
Canonical SMILES CACTVS 3.385 Cc1sc2c3c(C)noc3[C@H](CC(N)=O)N=C(c4ccc(Cl)cc4)c2c1C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc-2c1C(=N[C@H](c3c2c(no3)C)CC(=O)N)c4ccc(cc4)Cl)C

IUPAC InChI

InChI=1S/C20H18ClN3O2S/c1-9-11(3)27-20-16(9)18(12-4-6-13(21)7-5-12)23-14(8-15(22)25)19-17(20)10(2)24-26-19/h4-7,14H,8H2,1-3H3,(H2,22,25)/t14-/m0/s1

IUPAC InChI key

DRSQZZRFHBWKKZ-AWEZNQCLSA-N
1XB

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-24

Last modified at

2013-08-02

Status

Released

Obsoleted

Not Assigned