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BioLiP

PDB CCD ID: O8L
Number of entries in BioLiP: 1
Chemical formula: C18 H18 Cl N3 O3
InChI: InChI=1S/C18H18ClN3O3/c1-10-3-4-20-9-15(10)21-18(24)11(2)12-5-13(19)7-14(6-12)25-17-8-16(23)22-17/h3-7,9,11,17H,8H2,1-2H3,(H,21,24)(H,22,23)/t11-,17+/m0/s1
InChIKey: NGODSAZXSLLARZ-APPDUMDISA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1ccncc1NC(=O)C(C)c1cc(Cl)cc(OC2CC(=O)N2)c1
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)[C@@H](C)c2cc(cc(c2)Cl)O[C@@H]3CC(=O)N3
CACTVS 3.385C[C@H](C(=O)Nc1cnccc1C)c2cc(Cl)cc(O[C@@H]3CC(=O)N3)c2
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)C(C)c2cc(cc(c2)Cl)OC3CC(=O)N3
CACTVS 3.385C[CH](C(=O)Nc1cnccc1C)c2cc(Cl)cc(O[CH]3CC(=O)N3)c2
Name:(2S)-2-(3-chloro-5-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-N-(4-methylpyridin-3-yl)propanamide
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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