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BioLiP

PDB CCD ID: 3ZN
Number of entries in BioLiP: 2
Chemical formula: C28 H39 N3 O6
InChI: InChI=1S/C28H39N3O6/c1-20(2)31(27(32)22-11-12-24(35-4)25(15-22)36-14-8-13-34-3)19-23-17-29-18-26(23)37-28(33)30-16-21-9-6-5-7-10-21/h5-7,9-12,15,20,23,26,29H,8,13-14,16-19H2,1-4H3,(H,30,33)/t23-,26+/m0/s1
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC2C(CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)CNC2)NCc3ccccc3
CACTVS 3.385COCCCOc1cc(ccc1OC)C(=O)N(C[CH]2CNC[CH]2OC(=O)NCc3ccccc3)C(C)C
OpenEye OEToolkits 1.7.6CC(C)N(CC1CNCC1OC(=O)NCc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC
OpenEye OEToolkits 1.7.6CC(C)N(C[C@@H]1CNC[C@H]1OC(=O)NCc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC
CACTVS 3.385COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc3ccccc3)C(C)C
Name:(3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate
ChEMBL: CHEMBL3403995
ZINC: ZINC000168412408
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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