BioLiP

PDB

BioLiP

PDB CCD ID:

S3Y

Number of entries in BioLiP:

Chemical formula:

C9 H12 Cl N3 O

InChI:

InChI=1S/C9H12ClN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-4,8,11-12,14H,5-6H2

InChIKey:

JIARGTWLSPJECI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1N2C[C@@H](NN2)CO)Cl
CACTVS 3.385	OC[C@H]1CN(NN1)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1N2CC(NN2)CO)Cl
ACDLabs 12.01	C(O)C1NNN(C1)c2ccc(cc2)Cl
CACTVS 3.385	OC[CH]1CN(NN1)c2ccc(Cl)cc2

Name:

[(4S)-1-(4-chlorophenyl)-1,2,3-triazolidin-4-yl]methanol

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).