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BioLiP

PDB CCD ID: 3ZJ
Number of entries in BioLiP: 2
Chemical formula: C27 H39 N3 O6 S
InChI: InChI=1S/C27H39N3O6S/c1-20(2)30(27(31)22-11-12-25(35-4)26(15-22)36-14-8-13-34-3)18-23-16-28-17-24(23)29-37(32,33)19-21-9-6-5-7-10-21/h5-7,9-12,15,20,23-24,28-29H,8,13-14,16-19H2,1-4H3/t23-,24+/m0/s1
InChIKey: WPSURGXSNWIBBJ-BJKOFHAPSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NC2C(CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)CNC2)Cc3ccccc3
OpenEye OEToolkits 1.7.6CC(C)N(CC1CNCC1NS(=O)(=O)Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC
CACTVS 3.385COCCCOc1cc(ccc1OC)C(=O)N(C[CH]2CNC[CH]2N[S](=O)(=O)Cc3ccccc3)C(C)C
CACTVS 3.385COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2N[S](=O)(=O)Cc3ccccc3)C(C)C
OpenEye OEToolkits 1.7.6CC(C)N(C[C@@H]1CNC[C@H]1NS(=O)(=O)Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC
Name:N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide
ChEMBL: CHEMBL3401541
ZINC: ZINC000143600531
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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