BioLiP

PDB

BioLiP

PDB CCD ID:

96Y

Number of entries in BioLiP:

Chemical formula:

C21 H19 F2 N7

InChI:

InChI=1S/C21H19F2N7/c1-13-8-25-12-18(28-13)17-7-19-14(9-26-17)10-27-30(19)20-4-2-3-16(29-20)15-11-24-6-5-21(15,22)23/h2-4,7-10,12,15,24H,5-6,11H2,1H3/t15-/m1/s1

InChIKey:

OIZRMKSUYVZCDN-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cncc(n1)c2cc3n(ncc3cn2)c4cccc(n4)[C@H]5CNCCC5(F)F
ACDLabs 12.01	c2c1n(ncc1cnc2c3nc(C)cnc3)c5cccc(C4C(CCNC4)(F)F)n5
OpenEye OEToolkits 2.0.6	Cc1cncc(n1)c2cc3c(cn2)cnn3c4cccc(n4)[C@H]5CNCCC5(F)F
OpenEye OEToolkits 2.0.6	Cc1cncc(n1)c2cc3c(cn2)cnn3c4cccc(n4)C5CNCCC5(F)F
CACTVS 3.385	Cc1cncc(n1)c2cc3n(ncc3cn2)c4cccc(n4)[CH]5CNCCC5(F)F

Name:

1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine

ChEMBL:

CHEMBL4076913

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).