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BioLiP

PDB CCD ID: 2M3
Number of entries in BioLiP: 8
Chemical formula: C21 H22 N4 O
InChI: InChI=1S/C21H22N4O/c1-14-18(16-5-4-11-23-19(16)24-14)15-7-12-25(13-15)20(26)21(8-9-21)17-6-2-3-10-22-17/h2-6,10-11,15H,7-9,12-13H2,1H3,(H,23,24)/t15-/m1/s1
InChIKey: HUWRMRPEILCPLL-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c2cccnc2[nH]1)[C@@H]3CCN(C3)C(=O)C4(CC4)c5ccccn5
ACDLabs 10.04O=C(N3CC(c2c1cccnc1nc2C)CC3)C5(c4ncccc4)CC5
CACTVS 3.341Cc1[nH]c2ncccc2c1[C@@H]3CCN(C3)C(=O)C4(CC4)c5ccccn5
CACTVS 3.341Cc1[nH]c2ncccc2c1[CH]3CCN(C3)C(=O)C4(CC4)c5ccccn5
OpenEye OEToolkits 1.5.0Cc1c(c2cccnc2[nH]1)C3CCN(C3)C(=O)C4(CC4)c5ccccn5
Name:2-methyl-3-{(3S)-1-[(1-pyridin-2-ylcyclopropyl)carbonyl]pyrrolidin-3-yl}-1H-pyrrolo[2,3-b]pyridine
ZINC: ZINC000058631570
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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