BioLiP

PDB

BioLiP

PDB CCD ID:

A1B7Q

Number of entries in BioLiP:

Chemical formula:

C37 H33 F4 N7 O3 S

InChI:

InChI=1S/C37H33F4N7O3S/c1-2-24-27(39)5-4-21-14-23(49)15-25(30(21)24)32-31(41)33-26(18-43-32)34(45-36(44-33)51-20-37-6-3-8-48(37)19-22(38)17-37)46-9-11-47(12-10-46)35(50)28(40)16-29-42-7-13-52-29/h1,4-5,7,13-15,18,22,28,49H,3,6,8-12,16-17,19-20H2/t22-,28+,37+/m1/s1

InChIKey:

IAZCUJGKQOHEPZ-ONXHQLSPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C#Cc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CCN(CC7)C(=O)C(Cc8nccs8)F)F)F
ACDLabs 14.52	FC(Cc1nccs1)C(=O)N1CCN(CC1)c1nc(OCC23CCCN3CC(F)C2)nc2c1cnc(c1cc(O)cc3ccc(F)c(C#C)c31)c2F
CACTVS 3.385	Oc1cc2ccc(F)c(C#C)c2c(c1)c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7CCN(CC7)C(=O)[C@@H](F)Cc8sccn8
OpenEye OEToolkits 3.1.0.0	C#Cc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)F)N7CCN(CC7)C(=O)[C@H](Cc8nccs8)F)F)F
CACTVS 3.385	Oc1cc2ccc(F)c(C#C)c2c(c1)c3ncc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7CCN(CC7)C(=O)[CH](F)Cc8sccn8

Name:

(2S)-1-{4-[(7P)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl}-2-fluoro-3-(1,3-thiazol-2-yl)propan-1-one;
(2R)-1-{4-[(7P)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl}-2-fluoro-3-(1,3-thiazol-2-yl)propan-1-one adduct

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).