Chemical Components in the PDB

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J4Y : Summary

Code

J4Y

One-letter code

X

Molecule name

(1S,2S)-N'-(chloroacetyl)-2-phenylcyclopropane-1-carbohydrazide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S)-N'-(chloroacetyl)-2-phenylcyclopropane-1-carbohydrazide
OpenEye OEToolkits 2.0.6 (1~{S},2~{S})-~{N}'-(2-chloranylethanoyl)-2-phenyl-cyclopropane-1-carbohydrazide

Formula

C12 H13 Cl N2 O2

Formal charge

0

Molecular weight

252.697 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(NC(=O)C1C(C1)c2ccccc2)C(CCl)=O
SMILES CACTVS 3.385 ClCC(=O)NNC(=O)[CH]1C[CH]1c2ccccc2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2CC2C(=O)NNC(=O)CCl
Canonical SMILES CACTVS 3.385 ClCC(=O)NNC(=O)[C@H]1C[C@@H]1c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)[C@H]2C[C@@H]2C(=O)NNC(=O)CCl

IUPAC InChI

InChI=1S/C12H13ClN2O2/c13-7-11(16)14-15-12(17)10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,16)(H,15,17)/t9-,10+/m1/s1

IUPAC InChI key

MDZKSIJGAAFPGQ-ZJUUUORDSA-N
J4Y

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-13

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned