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BioLiP

PDB CCD ID: O5M
Number of entries in BioLiP: 1
Chemical formula: C21 H21 F N4 O2
InChI: InChI=1S/C21H21FN4O2/c1-14-6-7-23-18(10-14)19-12-20(25-24-19)21(27)26-8-9-28-13-16(26)11-15-4-2-3-5-17(15)22/h2-7,10,12,16H,8-9,11,13H2,1H3,(H,24,25)/t16-/m1/s1
InChIKey: GIGPNWNDFAGHSA-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3(C(N2CCOCC2Cc1c(cccc1)F)=O)cc(nn3)c4cc(ccn4)C
OpenEye OEToolkits 2.0.7Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOCC3Cc4ccccc4F
CACTVS 3.385
OpenEye OEToolkits 2.0.7		Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4ccccc4F
CACTVS 3.385Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[CH]3Cc4ccccc4F
Name:{(3R)-3-[(2-fluorophenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone
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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