BioLiP

PDB

BioLiP

PDB CCD ID:

J4Y

Number of entries in BioLiP:

Chemical formula:

C12 H13 Cl N2 O2

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

InChIKey:

MDZKSIJGAAFPGQ-ZJUUUORDSA-N

SMILES:

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

Name:

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

ZINC:

ZINC000000059015

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).