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BioLiP

PDB CCD ID: KNE
Number of entries in BioLiP: 6
Chemical formula: C15 H14 Cl N O
InChI: InChI=1S/C15H14ClNO/c16-13-6-7-14-11(8-13)9-15(10-17,18-14)12-4-2-1-3-5-12/h1-8H,9-10,17H2/t15-/m1/s1
InChIKey: USNHZUDDFFMUDB-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2(Cc3cc(ccc3O2)Cl)CN
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@]2(Cc3cc(ccc3O2)Cl)CN
CACTVS 3.385NC[C@]1(Cc2cc(Cl)ccc2O1)c3ccccc3
CACTVS 3.385NC[C]1(Cc2cc(Cl)ccc2O1)c3ccccc3
Name:[(2~{S})-5-chloranyl-2-phenyl-3~{H}-1-benzofuran-2-yl]methanamine
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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