BioLiP

PDB

BioLiP

PDB CCD ID:

A1EN3

Number of entries in BioLiP:

Chemical formula:

C34 H31 F4 N5 O3

InChI:

InChI=1S/C34H31F4N5O3/c1-3-22-25(35)7-6-19-12-21(44)13-23(26(19)22)28-27(36)29-24(15-39-28)31(42-10-4-8-33(2,45)17-42)41-32(40-29)46-18-34-9-5-11-43(34)16-20(14-34)30(37)38/h1,6-7,12-13,15,44-45H,4-5,8-11,14,16-18H2,2H3/t33-,34+/m1/s1

InChIKey:

UBTUDOPGKDULSC-NOCHOARKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@]1(CCCN(C1)c2c3cnc(c(c3nc(n2)OC[C@@]45CCCN4CC(=C(F)F)C5)F)c6cc(cc7c6c(c(cc7)F)C#C)O)O
CACTVS 3.385	C[C]1(O)CCCN(C1)c2nc(OC[C]34CCCN3CC(C4)=C(F)F)nc5c(F)c(ncc25)c6cc(O)cc7ccc(F)c(C#C)c67
CACTVS 3.385	C[C@@]1(O)CCCN(C1)c2nc(OC[C@@]34CCCN3CC(C4)=C(F)F)nc5c(F)c(ncc25)c6cc(O)cc7ccc(F)c(C#C)c67
OpenEye OEToolkits 2.0.7	CC1(CCCN(C1)c2c3cnc(c(c3nc(n2)OCC45CCCN4CC(=C(F)F)C5)F)c6cc(cc7c6c(c(cc7)F)C#C)O)O

Name:

(3~{R})-1-[2-[[(8~{S})-6-[bis(fluoranyl)methylidene]-2,3,5,7-tetrahydro-1~{H}-pyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-3-ol

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).