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BioLiP

PDB CCD ID: 1WQ
Number of entries in BioLiP: 2
Chemical formula: C21 H21 Cl N2 O2
InChI: InChI=1S/C21H21ClN2O2/c1-14-21(25)23-19-12-15(2-7-20(19)26-14)13-24-10-8-17(9-11-24)16-3-5-18(22)6-4-16/h2-8,12,14H,9-11,13H2,1H3,(H,23,25)/t14-/m0/s1
InChIKey: UXKGKMDPTXLNNA-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1C(=O)Nc2cc(ccc2O1)CN3CCC(=CC3)c4ccc(cc4)Cl
OpenEye OEToolkits 1.7.6C[C@H]1C(=O)Nc2cc(ccc2O1)CN3CCC(=CC3)c4ccc(cc4)Cl
CACTVS 3.385C[C@@H]1Oc2ccc(CN3CCC(=CC3)c4ccc(Cl)cc4)cc2NC1=O
ACDLabs 12.01Clc1ccc(cc1)C2=CCN(CC2)Cc4ccc3OC(C(=O)Nc3c4)C
CACTVS 3.385C[CH]1Oc2ccc(CN3CCC(=CC3)c4ccc(Cl)cc4)cc2NC1=O
Name:(2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one
ZINC: ZINC000095920589
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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