BioLiP

PDB

BioLiP

PDB CCD ID:

5JA

Number of entries in BioLiP:

Chemical formula:

C29 H37 N9 O

InChI:

InChI=1S/C29H37N9O/c1-21-19-24-26(28(35(2)33-24)22-7-5-4-6-8-22)27-23(21)20-30-29(32-27)31-25-9-10-38(34-25)16-15-36-11-13-37(14-12-36)17-18-39-3/h4-10,20-21H,11-19H2,1-3H3,(H,30,31,32,34)/t21-/m1/s1

InChIKey:

PHQDLOFSIWRQJZ-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCN1CCN(CC1)CCn2ccc(Nc3ncc4[C@H](C)Cc5nn(C)c(c6ccccc6)c5c4n3)n2
OpenEye OEToolkits 1.9.2	C[C@@H]1Cc2c(c(n(n2)C)c3ccccc3)-c4c1cnc(n4)Nc5ccn(n5)CCN6CCN(CC6)CCOC
ACDLabs 12.01	n1c4c6c(CC(c4cnc1Nc3ccn(CCN2CCN(CC2)CCOC)n3)C)nn(c6c5ccccc5)C
OpenEye OEToolkits 1.9.2	CC1Cc2c(c(n(n2)C)c3ccccc3)-c4c1cnc(n4)Nc5ccn(n5)CCN6CCN(CC6)CCOC
CACTVS 3.385	COCCN1CCN(CC1)CCn2ccc(Nc3ncc4[CH](C)Cc5nn(C)c(c6ccccc6)c5c4n3)n2

Name:

(5R)-N-(1-{2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl}-1H-pyrazol-3-yl)-5,8-dimethyl-9-phenyl-6,8-dihydro-5H-pyrazolo[3,4-h]quinazolin-2-amine

ChEMBL:

CHEMBL5308290

ZINC:

ZINC000263620884

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).