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BioLiP

PDB CCD ID: S3Y
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1N2C[C@@H](NN2)CO)Cl
CACTVS 3.385OC[C@H]1CN(NN1)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1N2CC(NN2)CO)Cl
ACDLabs 12.01C(O)C1NNN(C1)c2ccc(cc2)Cl
CACTVS 3.385OC[CH]1CN(NN1)c2ccc(Cl)cc2
Name:[(4S)-1-(4-chlorophenyl)-1,2,3-triazolidin-4-yl]methanol
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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