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BioLiP Library

PDB CCD ID: 1AQ
Number of entries in BioLiP: 16
Chemical formula: C31 H45 F2 N5 O5
InChI: InChI=1S/C31H45F2N5O5/c1-4-42-22-15-21-16-38(30(41)27(36-28(39)19(2)34-3)20-9-12-31(32,33)13-10-20)25(18-37(21)17-22)29(40)35-24-11-14-43-26-8-6-5-7-23(24)26/h5-8,19-22,24-25,27,34H,4,9-18H2,1-3H3,(H,35,40)(H,36,39)/t19-,21+,22+,24+,25-,27-/m0/s1
InChIKey: WQLHYSFOEZZZDD-QAPMSZJWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCO[C@@H]1C[C@@H]2CN([C@@H](CN2C1)C(=O)N[C@@H]3CCOc4c3cccc4)C(=O)[C@H](C5CCC(CC5)(F)F)NC(=O)[C@H](C)NC
CACTVS 3.385CCO[C@@H]1C[C@@H]2CN([C@@H](CN2C1)C(=O)N[C@@H]3CCOc4ccccc34)C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCC(F)(F)CC5
CACTVS 3.385CCO[CH]1C[CH]2CN([CH](CN2C1)C(=O)N[CH]3CCOc4ccccc34)C(=O)[CH](NC(=O)[CH](C)NC)C5CCC(F)(F)CC5
ACDLabs 12.01FC1(F)CCC(CC1)C(NC(=O)C(NC)C)C(=O)N2CC5N(CC2C(=O)NC3c4c(OCC3)cccc4)CC(OCC)C5
OpenEye OEToolkits 1.7.6CCOC1CC2CN(C(CN2C1)C(=O)NC3CCOc4c3cccc4)C(=O)C(C5CCC(CC5)(F)F)NC(=O)C(C)NC
Name:(3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide
ChEMBL: CHEMBL2316217
ZINC: ZINC000095597784
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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