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BioLiP

PDB CCD ID: V8T
Number of entries in BioLiP: 1
Chemical formula: C11 H17 N O
InChI: InChI=1S/C11H17NO/c1-8(2)13-11-6-4-10(5-7-11)9(3)12/h4-9H,12H2,1-3H3/t9-/m1/s1
InChIKey: QDLPHPPYMUBDRB-SECBINFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01
OpenEye OEToolkits 2.0.7		CC(C)Oc1ccc(cc1)C(C)N
OpenEye OEToolkits 2.0.7C[C@H](c1ccc(cc1)OC(C)C)N
CACTVS 3.385CC(C)Oc1ccc(cc1)[CH](C)N
CACTVS 3.385CC(C)Oc1ccc(cc1)[C@@H](C)N
Name:(1R)-1-{4-[(propan-2-yl)oxy]phenyl}ethan-1-amine
ZINC: ZINC000004992623
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)(download the PDF file).
  • 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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