BioLiP

PDB

BioLiP

PDB CCD ID:

A1BI0

Number of entries in BioLiP:

Chemical formula:

C29 H30 N8 O2

InChI:

InChI=1S/C29H30N8O2/c30-26-24-25(18-5-7-19(8-6-18)28(38)34-23-14-21(11-12-31-23)17-3-4-17)35-37(27(24)33-16-32-26)22-2-1-13-36(15-22)29(39)20-9-10-20/h5-8,11-12,14,16-17,20,22H,1-4,9-10,13,15H2,(H2,30,32,33)(H,31,34,38)/t22-/m1/s1

InChIKey:

CTJGTZNFLORRFT-JOCHJYFZSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Nc1cc(ccn1)C1CC1)c1ccc(cc1)c1nn(c2ncnc(N)c21)C1CCCN(C1)C(=O)C1CC1
CACTVS 3.385	Nc1ncnc2n(nc(c3ccc(cc3)C(=O)Nc4cc(ccn4)C5CC5)c12)[CH]6CCCN(C6)C(=O)C7CC7
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1c2c3c(ncnc3n(n2)C4CCCN(C4)C(=O)C5CC5)N)C(=O)Nc6cc(ccn6)C7CC7
CACTVS 3.385	Nc1ncnc2n(nc(c3ccc(cc3)C(=O)Nc4cc(ccn4)C5CC5)c12)[C@@H]6CCCN(C6)C(=O)C7CC7
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1c2c3c(ncnc3n(n2)[C@@H]4CCCN(C4)C(=O)C5CC5)N)C(=O)Nc6cc(ccn6)C7CC7

Name:

4-{4-amino-1-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(4-cyclopropylpyridin-2-yl)benzamide

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).