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BioLiP

PDB CCD ID: YIF
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N O3
InChI: InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1
InChIKey: IOVGROKTTNBUGK-SJCJKPOMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(c1ccc(cc1)O)O)NCCc2ccc(cc2)O
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H](c1ccc(cc1)O)O)NCCc2ccc(cc2)O
CACTVS 3.385C[CH](NCCc1ccc(O)cc1)[CH](O)c2ccc(O)cc2
CACTVS 3.385C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)cc2
ACDLabs 12.01OC(c1ccc(O)cc1)C(C)NCCc1ccc(O)cc1
Name:4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol
ChEMBL: CHEMBL785
ZINC: ZINC000000057480
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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