BioLiP

PDB

BioLiP

PDB CCD ID:

3IQ

Number of entries in BioLiP:

Chemical formula:

C13 H16 N3

InChI:

InChI=1S/C13H15N3/c1-9-5-10(7-14-6-9)12-8-16-13-11(12)3-2-4-15-13/h2-5,8-9,14H,6-7H2,1H3,(H,15,16)/p+1/t9-/m1/s1

InChIKey:

HNDPIXZRQWKEFZ-SECBINFHSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1C[NH2+]CC(=C1)c2c[nH]c3c2cccn3
CACTVS 3.385	C[CH]1C[NH2+]CC(=C1)c2c[nH]c3ncccc23
OpenEye OEToolkits 2.0.7	C[C@H]1C[NH2+]CC(=C1)c2c[nH]c3c2cccn3
CACTVS 3.385	C[C@H]1C[NH2+]CC(=C1)c2c[nH]c3ncccc23
ACDLabs 12.01	CC1C=C(C[NH2+]C1)c1c[NH]c2ncccc21

Name:

(3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium

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).