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BioLiP Library

PDB CCD ID: 1KV
Number of entries in BioLiP: 2
Chemical formula: C22 H33 N3 O5
InChI: InChI=1S/C22H33N3O5/c1-27-17-4-6-19(28-2)18(12-17)23-22(26)14-25-9-7-24(8-10-25)13-16-3-5-20-21(11-16)30-15-29-20/h3,5,11,17-19H,4,6-10,12-15H2,1-2H3,(H,23,26)/t17-,18+,19+/m1/s1
InChIKey: AOKPSAUXHJHABU-QYZOEREBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CO[CH]1CC[CH](OC)[CH](C1)NC(=O)CN2CCN(CC2)Cc3ccc4OCOc4c3
CACTVS 3.370CO[C@@H]1CC[C@H](OC)[C@H](C1)NC(=O)CN2CCN(CC2)Cc3ccc4OCOc4c3
OpenEye OEToolkits 1.7.6COC1CCC(C(C1)NC(=O)CN2CCN(CC2)Cc3ccc4c(c3)OCO4)OC
OpenEye OEToolkits 1.7.6CO[C@@H]1CC[C@@H]([C@H](C1)NC(=O)CN2CCN(CC2)Cc3ccc4c(c3)OCO4)OC
ACDLabs 12.01O=C(NC1CC(OC)CCC1OC)CN2CCN(CC2)Cc3ccc4OCOc4c3
Name:2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide
ZINC: ZINC000095921293
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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