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BioLiP

PDB CCD ID: 0GO
Number of entries in BioLiP: 1
Chemical formula: C33 H48 N4 O3
InChI: InChI=1S/C33H48N4O3/c1-5-17-36-18-10-15-33(36)16-19-37(32(33)40)25(4)31(39)35-29(21-26-11-7-6-8-12-26)30(38)23-34-22-27-13-9-14-28(20-27)24(2)3/h6-9,11-14,20,24-25,29-30,34,38H,5,10,15-19,21-23H2,1-4H3,(H,35,39)/t25-,29-,30+,33-/m0/s1
InChIKey: MOXAMLWWFJKUEH-XGZLTPBASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC(Cc1ccccc1)C(O)CNCc2cccc(c2)C(C)C)C(N4C(=O)C3(N(CCC3)CCC)CC4)C
OpenEye OEToolkits 1.7.6CCCN1CCC[C@@]12CCN(C2=O)[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)C(C)C)O
CACTVS 3.370CCCN1CCC[C]12CCN([CH](C)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(c4)C(C)C)C2=O
OpenEye OEToolkits 1.7.6CCCN1CCCC12CCN(C2=O)C(C)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)C(C)C)O
CACTVS 3.370CCCN1CCC[C@@]12CCN([C@@H](C)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(C)C)C2=O
Name:(2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)benzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]non-7-yl]propanamide
ChEMBL: CHEMBL2047887
ZINC: ZINC000084671088
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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