Chemical Components in the PDB

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RWX : Summary

Code

RWX

One-letter code

X

Molecule name

2-[(3S,4R)-4-[(3-bromanyl-4-chloranyl-5-methyl-1H-pyrrol-2-yl)carbonylamino]-3-methoxy-piperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(3S,4R)-4-{[(3-bromo-4-chloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-methoxypiperidin-1-yl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid
OpenEye OEToolkits 1.9.2 2-[(3S,4R)-4-[(3-bromanyl-4-chloranyl-5-methyl-1H-pyrrol-2-yl)carbonylamino]-3-methoxy-piperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid

Formula

C19 H21 Br Cl N7 O4 S

Formal charge

0

Molecular weight

558.837 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1c(Cl)c(nc1C(=O)NC4C(OC)CN(c2nc(c(s2)C(=O)O)c3ncnn3C)CC4)C
SMILES CACTVS 3.385 CO[CH]1CN(CC[CH]1NC(=O)c2[nH]c(C)c(Cl)c2Br)c3sc(C(O)=O)c(n3)c4ncnn4C
SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2OC)c3nc(c(s3)C(=O)O)c4ncnn4C)Br)Cl
Canonical SMILES CACTVS 3.385 CO[C@H]1CN(CC[C@H]1NC(=O)c2[nH]c(C)c(Cl)c2Br)c3sc(C(O)=O)c(n3)c4ncnn4C
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(c([nH]1)C(=O)N[C@@H]2CCN(C[C@@H]2OC)c3nc(c(s3)C(=O)O)c4ncnn4C)Br)Cl

IUPAC InChI

InChI=1S/C19H21BrClN7O4S/c1-8-12(21)11(20)13(24-8)17(29)25-9-4-5-28(6-10(9)32-3)19-26-14(15(33-19)18(30)31)16-22-7-23-27(16)2/h7,9-10,24H,4-6H2,1-3H3,(H,25,29)(H,30,31)/t9-,10+/m1/s1

IUPAC InChI key

IXOKPDRRYHAGRW-ZJUUUORDSA-N
RWX

wwPDB Information

Atom count

54 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-13

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned