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BioLiP

PDB CCD ID: RX0
Number of entries in BioLiP: 2
Chemical formula: C29 H40 N2 O4
InChI: InChI=1S/C29H40N2O4/c1-35-17-8-7-15-29(34,25-14-6-5-13-24(25)21-10-3-2-4-11-21)23-12-9-16-31(20-23)28(33)22-18-26(30)27(32)19-22/h2-6,10-11,13-14,22-23,26-27,32,34H,7-9,12,15-20,30H2,1H3/t22-,23+,26+,27-,29-/m0/s1
InChIKey: GBAKDRIJFSDCNN-YJFNBJRFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N3CCCC(C(O)(c2ccccc2c1ccccc1)CCCCOC)C3)C4CC(N)C(O)C4
CACTVS 3.370COCCCC[C](O)([CH]1CCCN(C1)C(=O)[CH]2C[CH](N)[CH](O)C2)c3ccccc3c4ccccc4
OpenEye OEToolkits 1.7.0COCCCC[C@@](c1ccccc1c2ccccc2)([C@@H]3CCCN(C3)C(=O)[C@H]4C[C@H]([C@H](C4)O)N)O
OpenEye OEToolkits 1.7.0COCCCCC(c1ccccc1c2ccccc2)(C3CCCN(C3)C(=O)C4CC(C(C4)O)N)O
CACTVS 3.370COCCCC[C@](O)([C@@H]1CCCN(C1)C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)c3ccccc3c4ccccc4
Name:[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone
ChEMBL: CHEMBL1818050
ZINC: ZINC000072114852
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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