BioLiP

PDB

BioLiP

PDB CCD ID:

7Y4

Number of entries in BioLiP:

Chemical formula:

C24 H30 N8

InChI:

InChI=1S/C24H30N8/c1-6-16-7-9-17(10-8-16)22-19(13-27-30(22)4)21-20-23(31(5)28-21)25-15-26-24(20)32-12-11-18(14-32)29(2)3/h7-10,13,15,18H,6,11-12,14H2,1-5H3/t18-/m1/s1

InChIKey:

CRNMQZGODAGJNN-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCc1ccc(cc1)c2c(cnn2C)c3c4c(ncnc4N5CC[C@H](C5)N(C)C)n(n3)C
CACTVS 3.385	CCc1ccc(cc1)c2n(C)ncc2c3nn(C)c4ncnc(N5CC[CH](C5)N(C)C)c34
OpenEye OEToolkits 2.0.6	CCc1ccc(cc1)c2c(cnn2C)c3c4c(ncnc4N5CCC(C5)N(C)C)n(n3)C
CACTVS 3.385	CCc1ccc(cc1)c2n(C)ncc2c3nn(C)c4ncnc(N5CC[C@H](C5)N(C)C)c34
ACDLabs 12.01	c1c(ccc(c1)c2c(cnn2C)c3c4c(n(C)n3)ncnc4N5CCC(C5)N(C)C)CC

Name:

(3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine

ChEMBL:

CHEMBL3676182

ZINC:

ZINC000169706070

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).