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BioLiP

PDB CCD ID: 72X
Number of entries in BioLiP: 2
Chemical formula: C28 H46 Cl N3 O3
InChI: InChI=1S/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/m1/s1
InChIKey: LGUUOHMUYOBFQP-MAARLIENSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNCC(CC1CCCCC1)NC(=O)N2CCCC(C2)C(CCCCOC)(c3cccc(c3)Cl)O
OpenEye OEToolkits 1.5.0CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](CCCCOC)(c3cccc(c3)Cl)O
CACTVS 3.341CNC[CH](CC1CCCCC1)NC(=O)N2CCC[CH](C2)[C](O)(CCCCOC)c3cccc(Cl)c3
CACTVS 3.341CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(CCCCOC)c3cccc(Cl)c3
ACDLabs 10.04O=C(NC(CC1CCCCC1)CNC)N3CCCC(C(O)(c2cccc(Cl)c2)CCCCOC)C3
Name:(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide
ChEMBL: CHEMBL496430
ZINC: ZINC000035985891
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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