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BioLiP

PDB CCD ID: RX6
Number of entries in BioLiP: 2
Chemical formula: C26 H41 Cl N4 O5
InChI: InChI=1S/C26H41ClN4O5/c1-28-16-23(14-19-6-5-12-35-18-19)30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1
InChIKey: GCNDDOJRCKHYLZ-ZXMXYHOLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cccc(c1)C(OCCNC(=O)OC)C3CCCN(C(=O)NC(CC2CCCOC2)CNC)C3
OpenEye OEToolkits 1.7.0CNCC(CC1CCCOC1)NC(=O)N2CCCC(C2)C(c3cccc(c3)Cl)OCCNC(=O)OC
OpenEye OEToolkits 1.7.0CNC[C@H](C[C@H]1CCCOC1)NC(=O)N2CCC[C@H](C2)[C@H](c3cccc(c3)Cl)OCCNC(=O)OC
CACTVS 3.370CNC[CH](C[CH]1CCCOC1)NC(=O)N2CCC[CH](C2)[CH](OCCNC(=O)OC)c3cccc(Cl)c3
CACTVS 3.370CNC[C@H](C[C@H]1CCCOC1)NC(=O)N2CCC[C@H](C2)[C@@H](OCCNC(=O)OC)c3cccc(Cl)c3
Name:methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate
ChEMBL: CHEMBL2024248
ZINC: ZINC000043169206
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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