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BioLiP

PDB CCD ID: RX5
Number of entries in BioLiP: 2
Chemical formula: C26 H41 Cl N4 O5
InChI: InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(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: NXWASIVXQMMPLM-ZXMXYHOLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN[C@H](CNC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C[C@H]3CCCOC3
ACDLabs 12.01Clc1cccc(c1)C(OCCNC(=O)OC)C3CCCN(C(=O)NCC(NC)CC2CCCOC2)C3
CACTVS 3.370CN[CH](CNC(=O)N1CCC[CH](C1)[CH](OCCNC(=O)OC)c2cccc(Cl)c2)C[CH]3CCCOC3
OpenEye OEToolkits 1.7.6CNC(CC1CCCOC1)CNC(=O)N2CCCC(C2)C(c3cccc(c3)Cl)OCCNC(=O)OC
OpenEye OEToolkits 1.7.6CN[C@@H](C[C@H]1CCCOC1)CNC(=O)N2CCC[C@H](C2)[C@H](c3cccc(c3)Cl)OCCNC(=O)OC
Name:methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl] methoxy}ethyl)carbamate;
VTP-27999
ChEMBL: CHEMBL1276678
DrugBank: DB12416
ZINC: ZINC000035328520
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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