BioLiP

PDB

BioLiP

PDB CCD ID:

2M3

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(c2cccnc2[nH]1)[C@@H]3CCN(C3)C(=O)C4(CC4)c5ccccn5
ACDLabs 10.04	O=C(N3CC(c2c1cccnc1nc2C)CC3)C5(c4ncccc4)CC5
CACTVS 3.341	Cc1[nH]c2ncccc2c1[C@@H]3CCN(C3)C(=O)C4(CC4)c5ccccn5
CACTVS 3.341	Cc1[nH]c2ncccc2c1[CH]3CCN(C3)C(=O)C4(CC4)c5ccccn5
OpenEye OEToolkits 1.5.0	Cc1c(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, Lydia 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).