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BioLiP

PDB CCD ID: 2DX
Number of entries in BioLiP: 2
Chemical formula: C30 H45 N5 O4
InChI: InChI=1S/C30H45N5O4/c1-3-23(31-2)28(36)33-27(20-10-5-4-6-11-20)30(38)35-18-21-12-9-16-34(21)19-25(35)29(37)32-24-15-17-39-26-14-8-7-13-22(24)26/h7-8,13-14,20-21,23-25,27,31H,3-6,9-12,15-19H2,1-2H3,(H,32,37)(H,33,36)/t21-,23+,24-,25+,27+/m1/s1
InChIKey: MPXBKLQSQUXEDB-DPURIWRLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(C(=O)NC(C1CCCCC1)C(=O)N2CC3CCCN3CC2C(=O)NC4CCOc5c4cccc5)NC
OpenEye OEToolkits 1.7.6CC[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCOc5c4cccc5)NC
CACTVS 3.385CC[CH](NC)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3CCCN3C[CH]2C(=O)N[CH]4CCOc5ccccc45
CACTVS 3.385CC[C@H](NC)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCOc5ccccc45
ACDLabs 12.01O=C(NC(C(=O)N2CC1N(CCC1)CC2C(=O)NC3c4c(OCC3)cccc4)C5CCCCC5)C(NC)CC
Name:(3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
ChEMBL: CHEMBL3094407
ZINC: ZINC000098208138
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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