Chemical Components in the PDB

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CIW : Summary

Code

CIW

One-letter code

X

Molecule name

5-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.7.0 5-[(5-chloro-2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid

Formula

C17 H12 Cl N O5

Formal charge

0

Molecular weight

345.734 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc2c(cc1)N(C(=O)C2)Cc3ccc4OCOc4c3C(=O)O
SMILES CACTVS 3.370 OC(=O)c1c(CN2C(=O)Cc3cc(Cl)ccc23)ccc4OCOc14
SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1Cl)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCO4
Canonical SMILES CACTVS 3.370 OC(=O)c1c(CN2C(=O)Cc3cc(Cl)ccc23)ccc4OCOc14
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1Cl)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCO4

IUPAC InChI

InChI=1S/C17H12ClNO5/c18-11-2-3-12-10(5-11)6-14(20)19(12)7-9-1-4-13-16(24-8-23-13)15(9)17(21)22/h1-5H,6-8H2,(H,21,22)

IUPAC InChI key

ZWUIUQQUOGIKGU-UHFFFAOYSA-N
CIW

wwPDB Information

Atom count

36 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-06-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned