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BioLiP

PDB CCD ID: A1ACS
Number of entries in BioLiP: 2
Chemical formula: C25 H34 N4 O
InChI: InChI=1S/C25H34N4O/c1-19(21-10-14-26-15-11-21)29-16-12-23(13-17-29)27-25(30)28-24-9-5-8-22(24)18-20-6-3-2-4-7-20/h2-4,6-7,10-11,14-15,19,22-24H,5,8-9,12-13,16-18H2,1H3,(H2,27,28,30)/t19-,22+,24-/m0/s1
InChIKey: VTYNQXSOEMAIGY-KWOQKUFVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(c1ccncc1)N1CCC(NC(=O)NC2CCCC2Cc2ccccc2)CC1
OpenEye OEToolkits 2.0.7CC(c1ccncc1)N2CCC(CC2)NC(=O)NC3CCCC3Cc4ccccc4
CACTVS 3.385C[CH](N1CCC(CC1)NC(=O)N[CH]2CCC[CH]2Cc3ccccc3)c4ccncc4
OpenEye OEToolkits 2.0.7C[C@@H](c1ccncc1)N2CCC(CC2)NC(=O)N[C@H]3CCC[C@@H]3Cc4ccccc4
CACTVS 3.385C[C@H](N1CCC(CC1)NC(=O)N[C@H]2CCC[C@@H]2Cc3ccccc3)c4ccncc4
Name:N-[(1S,2R)-2-benzylcyclopentyl]-N'-{1-[(1S)-1-(pyridin-4-yl)ethyl]piperidin-4-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).
  • 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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