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BioLiP

PDB CCD ID: 1Y0
Number of entries in BioLiP: 2
Chemical formula: C30 H43 N5 O4
InChI: InChI=1S/C30H43N5O4/c1-18(31-2)28(36)33-27(19-8-4-3-5-9-19)30(38)35-16-21-14-20-15-24(20)34(21)17-25(35)29(37)32-23-12-13-39-26-11-7-6-10-22(23)26/h6-7,10-11,18-21,23-25,27,31H,3-5,8-9,12-17H2,1-2H3,(H,32,37)(H,33,36)/t18-,20+,21+,23+,24-,25-,27-/m0/s1
InChIKey: OGTGKCOHYGILPQ-BBAYRLSSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C(=O)NC(C1CCCCC1)C(=O)N2CC3CC4CC4N3CC2C(=O)NC5CCOc6c5cccc6)NC
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3C[C@@H]4C[C@@H]4N3C[C@H]2C(=O)N[C@@H]5CCOc6c5cccc6)NC
CACTVS 3.385CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3C[CH]4C[CH]4N3C[CH]2C(=O)N[CH]5CCOc6ccccc56
CACTVS 3.385CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3C[C@@H]4C[C@@H]4N3C[C@H]2C(=O)N[C@@H]5CCOc6ccccc56
ACDLabs 12.01O=C(NC(C(=O)N3CC2N(C1CC1C2)CC3C(=O)NC4c5c(OCC4)cccc5)C6CCCCC6)C(NC)C
Name:(4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide
ChEMBL: CHEMBL3039743
ZINC: ZINC000096283229
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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