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BioLiP

PDB CCD ID: QCC
Number of entries in BioLiP: 2
Chemical formula: C17 H16 Cl N3 O3
InChI: InChI=1S/C17H16ClN3O3/c1-10-2-3-19-9-14(10)20-15(22)6-11-4-12(18)7-13(5-11)24-17-8-16(23)21-17/h2-5,7,9,17H,6,8H2,1H3,(H,20,22)(H,21,23)/t17-/m0/s1
InChIKey: JCZDGTYSQGAPDN-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccncc1NC(=O)Cc2cc(Cl)cc(O[CH]3CC(=O)N3)c2
ACDLabs 12.01Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)OC3CC(=O)N3
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)O[C@H]3CC(=O)N3
CACTVS 3.385Cc1ccncc1NC(=O)Cc2cc(Cl)cc(O[C@H]3CC(=O)N3)c2
Name:2-(3-chloro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-N-(4-methylpyridin-3-yl)acetamide
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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