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BioLiP Library

PDB CCD ID: 0W2
Number of entries in BioLiP: 2
Chemical formula: C29 H34 Cl F N4 O2
InChI: InChI=1S/C29H34ClFN4O2/c1-17(32-29(37)33-27-20-13-18-12-19(15-20)16-21(27)14-18)28(36)34-11-10-25(22-6-2-3-7-23(22)30)35(34)26-9-5-4-8-24(26)31/h2-9,17-21,25,27H,10-16H2,1H3,(H2,32,33,37)/t17-,18-,19+,20-,21+,25+,27-/m0/s1
InChIKey: LXBLKHIMAYSNHU-XIQYYDOXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@H](NC(=O)NC1C2CC3CC(C2)CC1C3)C(=O)N4CC[C@@H](N4c5ccccc5F)c6ccccc6Cl
OpenEye OEToolkits 1.7.6CC(C(=O)N1CCC(N1c2ccccc2F)c3ccccc3Cl)NC(=O)NC4C5CC6CC(C5)CC4C6
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N1CC[C@@H](N1c2ccccc2F)c3ccccc3Cl)NC(=O)NC4C5CC6CC(C5)CC4C6
CACTVS 3.370C[CH](NC(=O)NC1C2CC3CC(C2)CC1C3)C(=O)N4CC[CH](N4c5ccccc5F)c6ccccc6Cl
ACDLabs 12.01O=C(N3N(c1c(F)cccc1)C(c2ccccc2Cl)CC3)C(NC(=O)NC6C4CC5CC(C4)CC6C5)C
Name:1-{(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(2-fluorophenyl)pyrazolidin-1-yl]-1-oxopropan-2-yl}-3-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]urea
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)(download the PDF file).
  • 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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