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BioLiP

PDB CCD ID: 070
Number of entries in BioLiP: 0
Chemical formula: C18 H21 N O2
InChI: InChI=1S/C18H21NO2/c19-15(11-13-7-3-1-4-8-13)17(20)18-16(21-18)12-14-9-5-2-6-10-14/h1-10,15-18,20H,11-12,19H2/t15-,16+,17+,18-/m0/s1
InChIKey: CLMSVPLZZGIKTP-MLHJIOFPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)C[C@@H]2[C@H](O2)[C@@H]([C@H](Cc3ccccc3)N)O
ACDLabs 12.01OC(C2OC2Cc1ccccc1)C(N)Cc3ccccc3
CACTVS 3.370N[CH](Cc1ccccc1)[CH](O)[CH]2O[CH]2Cc3ccccc3
CACTVS 3.370N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]2O[C@@H]2Cc3ccccc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)CC2C(O2)C(C(Cc3ccccc3)N)O
Name:(1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)oxiran-2-yl]propan-1-ol
ZINC: ZINC000098207770
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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