BioLiP

PDB

BioLiP

PDB CCD ID:

JBS

Number of entries in BioLiP:

Chemical formula:

C30 H32 N6 O3

InChI:

InChI=1S/C30H32N6O3/c1-19-27(20(2)39-34-19)22-10-11-25-24(14-22)29(36-12-13-38-17-26(36)21-8-6-5-7-9-21)33-28(32-25)23-15-31-35(16-23)18-30(3,4)37/h5-11,14-16,26,37H,12-13,17-18H2,1-4H3/t26-/m1/s1

InChIKey:

SUFVOUWYHJXPBW-AREMUKBSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(c(on1)C)c2ccc3c(c2)c(nc(n3)c4cnn(c4)CC(C)(C)O)N5CCOCC5c6ccccc6
OpenEye OEToolkits 2.0.6	Cc1c(c(on1)C)c2ccc3c(c2)c(nc(n3)c4cnn(c4)CC(C)(C)O)N5CCOC[C@@H]5c6ccccc6
CACTVS 3.385	Cc1onc(C)c1c2ccc3nc(nc(N4CCOC[C@@H]4c5ccccc5)c3c2)c6cnn(CC(C)(C)O)c6
CACTVS 3.385	Cc1onc(C)c1c2ccc3nc(nc(N4CCOC[CH]4c5ccccc5)c3c2)c6cnn(CC(C)(C)O)c6
ACDLabs 12.01	O5CCN(c3c1cc(ccc1nc(c2cnn(CC(C)(O)C)c2)n3)c4c(C)onc4C)C(C5)c6ccccc6

Name:

1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol

ChEMBL:

CHEMBL4749664

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).