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BioLiP

PDB CCD ID: VYD
Number of entries in BioLiP: 2
Chemical formula: C24 H37 Cl N4 O2
InChI: InChI=1S/C24H37ClN4O2/c1-17(2)9-10-27-23(31)19-11-18(12-26-13-19)14-28-15-22(30)29(16-24(28,3)4)21-8-6-5-7-20(21)25/h5-8,17-19,26H,9-16H2,1-4H3,(H,27,31)/t18-,19+/m1/s1
InChIKey: XGYKQWJDBJCEAW-MOPGFXCFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CCNC(=O)[C@H]1C[C@H](CNC1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl
OpenEye OEToolkits 1.7.6CC(C)CCNC(=O)C1CC(CNC1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl
ACDLabs 12.01Clc3ccccc3N2C(=O)CN(CC1CNCC(C(=O)NCCC(C)C)C1)C(C2)(C)C
CACTVS 3.370CC(C)CCNC(=O)[CH]1CNC[CH](C1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl
CACTVS 3.370CC(C)CCNC(=O)[C@@H]1CNC[C@@H](C1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl
Name:(3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide
ChEMBL: CHEMBL2204736
ZINC: ZINC000095563276
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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