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BioLiP

PDB CCD ID: 0EU
Number of entries in BioLiP: 1
Chemical formula: C27 H36 N4 O4 S
InChI: InChI=1S/C27H36N4O4S/c1-4-28-25(34)29-22-21(19-8-5-6-9-20(19)36-22)23(32)30-14-10-18(11-15-30)31-13-7-12-27(17-31)16-26(2,3)35-24(27)33/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,28,29,34)/t27-/m0/s1
InChIKey: DSUNZEZCXUMUEH-MHZLTWQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCNC(=O)Nc1c(c2ccccc2s1)C(=O)N3CCC(CC3)N4CCCC5(C4)CC(OC5=O)(C)C
CACTVS 3.370CCNC(=O)Nc1sc2ccccc2c1C(=O)N3CCC(CC3)N4CCC[C@@]5(C4)CC(C)(C)OC5=O
ACDLabs 12.01O=C1OC(C)(C)CC12CCCN(C2)C5CCN(C(=O)c3c4ccccc4sc3NC(=O)NCC)CC5
OpenEye OEToolkits 1.7.2CCNC(=O)Nc1c(c2ccccc2s1)C(=O)N3CCC(CC3)[N@]4CCC[C@@]5(C4)CC(OC5=O)(C)C
CACTVS 3.370CCNC(=O)Nc1sc2ccccc2c1C(=O)N3CCC(CC3)N4CCC[C]5(C4)CC(C)(C)OC5=O
Name:1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]-3-ethylurea
ChEMBL: CHEMBL1910404
ZINC: ZINC000034946415
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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