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BioLiP Library

PDB CCD ID: UXB
Number of entries in BioLiP: 1
Chemical formula: C9 H12 Cl N O
InChI: InChI=1S/C9H12ClNO/c10-8-3-1-2-7(6-8)9(11)4-5-12/h1-3,6,9,12H,4-5,11H2/t9-/m0/s1
InChIKey: YQMOQQKIRFWPQL-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](CCO)c1cccc(Cl)c1
ACDLabs 12.01NC(CCO)c1cc(Cl)ccc1
CACTVS 3.385N[CH](CCO)c1cccc(Cl)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)[C@H](CCO)N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)C(CCO)N
Name:(3S)-3-amino-3-(3-chlorophenyl)propan-1-ol
ZINC: ZINC000004089510
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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