Chemical Components in the PDB

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DIZ : Summary

Code

DIZ

One-letter code

X

Molecule name

(4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1,2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-(4-chlorophenyl)[(3S)-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl]ethanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]ethanoic acid

Formula

C23 H15 Cl2 I N2 O4

Formal charge

0

Molecular weight

581.187 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)C(C(=O)O)N3C(=O)c4cc(I)ccc4NC(=O)C3c2ccc(Cl)cc2
SMILES CACTVS 3.341 OC(=O)[CH](N1[CH](C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C2C(=O)Nc3ccc(cc3C(=O)N2C(c4ccc(cc4)Cl)C(=O)O)I)Cl
Canonical SMILES CACTVS 3.341 OC(=O)[C@@H](N1[C@H](C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@H]2C(=O)Nc3ccc(cc3C(=O)N2[C@@H](c4ccc(cc4)Cl)C(=O)O)I)Cl

IUPAC InChI

InChI=1S/C23H15Cl2IN2O4/c24-14-5-1-12(2-6-14)19-21(29)27-18-10-9-16(26)11-17(18)22(30)28(19)20(23(31)32)13-3-7-15(25)8-4-13/h1-11,19-20H,(H,27,29)(H,31,32)/t19-,20-/m0/s1

IUPAC InChI key

HQEQUYKKMMKSSX-PMACEKPBSA-N
DIZ

wwPDB Information

Atom count

47 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-05-10

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned