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BioLiP

PDB CCD ID: XRI
Number of entries in BioLiP: 1
Chemical formula: C24 H30 N4 O3
InChI: InChI=1S/C24H30N4O3/c1-16-9-21(19(23(2,3)4)10-17(16)12-25)31-13-18-11-20(27-26-18)22(29)28-7-5-24(14-28)6-8-30-15-24/h9-11H,5-8,13-15H2,1-4H3,(H,26,27)/t24-/m0/s1
InChIKey: RYNYQPKWTQAPAX-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(C)c1cc(C#N)c(C)cc1OCc1cc([NH]n1)C(=O)N1CCC2(CCOC2)C1
CACTVS 3.385Cc1cc(OCc2cc([nH]n2)C(=O)N3CC[C@]4(CCOC4)C3)c(cc1C#N)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1C#N)C(C)(C)C)OCc2cc([nH]n2)C(=O)N3CCC4(C3)CCOC4
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1C#N)C(C)(C)C)OCc2cc([nH]n2)C(=O)N3CC[C@@]4(C3)CCOC4
CACTVS 3.385Cc1cc(OCc2cc([nH]n2)C(=O)N3CC[C]4(CCOC4)C3)c(cc1C#N)C(C)(C)C
Name:5-tert-butyl-2-methyl-4-({5-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]-1H-pyrazol-3-yl}methoxy)benzonitrile
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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