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BioLiP

PDB CCD ID: 4QF
Number of entries in BioLiP: 1
Chemical formula: C27 H33 F N4 O
InChI: InChI=1S/C27H33FN4O/c1-20-18-27(15-16-31(20)19-21-9-4-2-5-10-21)25(29-23-12-6-3-7-13-23)30-26(33)32(27)24-14-8-11-22(28)17-24/h2,4-5,8-11,14,17,20,23H,3,6-7,12-13,15-16,18-19H2,1H3,(H,29,30,33)/t20-,27+/m0/s1
InChIKey: YNODVOARUZZRMG-CCLHPLFOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1CC2(CCN1Cc3ccccc3)C(=NC(=O)N2c4cccc(c4)F)NC5CCCCC5
CACTVS 3.385C[CH]1C[C]2(CCN1Cc3ccccc3)N(C(=O)N=C2NC4CCCCC4)c5cccc(F)c5
OpenEye OEToolkits 1.9.2C[C@H]1C[C@]2(CCN1Cc3ccccc3)C(=NC(=O)N2c4cccc(c4)F)NC5CCCCC5
ACDLabs 12.01C1CN(C(C)CC13C(NC2CCCCC2)=NC(N3c4cccc(c4)F)=O)Cc5ccccc5
CACTVS 3.385C[C@H]1C[C@@]2(CCN1Cc3ccccc3)N(C(=O)N=C2NC4CCCCC4)c5cccc(F)c5
Name:(5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
ZINC: ZINC000034842339
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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