BioLiP

PDB

BioLiP

PDB CCD ID:

S4Y

Number of entries in BioLiP:

Chemical formula:

C11 H13 Cl N2 O2

InChI:

InChI=1S/C11H13ClN2O2/c12-8-3-1-7(2-4-8)9-5-6-10(16-9)11(15)14-13/h1-4,9-10H,5-6,13H2,(H,14,15)

InChIKey:

ADMQSYHHBOTIMC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2CCC(O2)C(=O)NN)Cl
CACTVS 3.385	NNC(=O)[CH]1CC[CH](O1)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@H]2CC[C@H](O2)C(=O)NN)Cl
CACTVS 3.385	NNC(=O)[C@@H]1CC[C@@H](O1)c2ccc(Cl)cc2
ACDLabs 12.01	c1c(ccc(c1)Cl)C2CCC(C(NN)=O)O2

Name:

(2R,5S)-5-(4-chlorophenyl)oxolane-2-carbohydrazide

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).