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BioLiP

PDB CCD ID: KMU
Number of entries in BioLiP: 4
Chemical formula: C22 H19 Cl N2 O2
InChI: InChI=1S/C22H19ClN2O2/c23-18-10-11-19-17(20(18)15-8-4-5-9-16(15)21(25)26)12-22(13-24,27-19)14-6-2-1-3-7-14/h1-11H,12-13,24H2,(H2,25,26)/t22-/m1/s1
InChIKey: CBDKNPCPJRZPOB-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[C@]1(Cc2c(O1)ccc(Cl)c2c3ccccc3C(N)=O)c4ccccc4
CACTVS 3.385NC[C]1(Cc2c(O1)ccc(Cl)c2c3ccccc3C(N)=O)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@]2(Cc3c(ccc(c3c4ccccc4C(=O)N)Cl)O2)CN
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2(Cc3c(ccc(c3c4ccccc4C(=O)N)Cl)O2)CN
Name:2-[(2~{S})-2-(aminomethyl)-5-chloranyl-2-phenyl-3~{H}-1-benzofuran-4-yl]benzamide
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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