BioLiP

PDB

BioLiP

PDB CCD ID:

05C

Number of entries in BioLiP:

Chemical formula:

C29 H38 N6 O

InChI:

InChI=1S/C29H38N6O/c1-20-7-4-8-22-9-5-11-26(27(20)22)34-15-12-24-25(18-34)31-29(36-19-23-10-6-14-33(23)3)32-28(24)35-16-13-30-17-21(35)2/h4-5,7-9,11,21,23,30H,6,10,12-19H2,1-3H3/t21-,23+/m1/s1

InChIKey:

UAZYYGRPOMNMMP-GGAORHGYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]1CNCCN1c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(C)c56
OpenEye OEToolkits 2.0.7	Cc1cccc2c1c(ccc2)N3CCc4c(nc(nc4N5CCNCC5C)OCC6CCCN6C)C3
CACTVS 3.385	C[CH]1CNCCN1c2nc(OC[CH]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(C)c56
OpenEye OEToolkits 2.0.7	Cc1cccc2c1c(ccc2)N3CCc4c(nc(nc4N5CCNC[C@H]5C)OC[C@@H]6CCCN6C)C3

Name:

7-(8-methylnaphthalen-1-yl)-4-[(2~{R})-2-methylpiperazin-1-yl]-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine

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).