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BioLiP

PDB CCD ID: 9RL
Number of entries in BioLiP: 1
Chemical formula: C18 H18 Cl N3 O
InChI: InChI=1S/C18H18ClN3O/c1-18(23,15-5-3-2-4-6-15)17(22-13-20-12-21-22)11-14-7-9-16(19)10-8-14/h2-10,12-13,17,23H,11H2,1H3/t17-,18+/m0/s1
InChIKey: YULDTPKHZNKFEY-ZWKOTPCHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1ccccc1)(C(Cc2ccc(cc2)Cl)n3cncn3)O
CACTVS 3.385C[C@](O)([C@H](Cc1ccc(Cl)cc1)n2cncn2)c3ccccc3
ACDLabs 12.01C(C(C(C)(O)c1ccccc1)n2cncn2)c3ccc(cc3)Cl
CACTVS 3.385C[C](O)([CH](Cc1ccc(Cl)cc1)n2cncn2)c3ccccc3
OpenEye OEToolkits 2.0.6C[C@@](c1ccccc1)([C@H](Cc2ccc(cc2)Cl)n3cncn3)O
Name:(2R,3S)-4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)butan-2-ol
ZINC: ZINC000027428844
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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