BioLiP

PDB

BioLiP

PDB CCD ID:

I7H

Number of entries in BioLiP:

Chemical formula:

C31 H31 Cl F N5 O3

InChI:

InChI=1S/C31H31ClFN5O3/c32-23-8-2-6-19-5-1-7-21(25(19)23)27-26(33)28-22(15-34-27)29(37-14-9-20(17-39)24(40)16-37)36-30(35-28)41-18-31-10-3-12-38(31)13-4-11-31/h1-2,5-8,15,17,20,24,40H,3-4,9-14,16,18H2/t20-,24-/m0/s1

InChIKey:

RPIUZJUOPXFSFA-RDPSFJRHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2cccc(c2c(c1)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7CC[C@H]([C@H](C7)O)C=O)F)Cl
CACTVS 3.385	O[CH]1CN(CC[CH]1C=O)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67
CACTVS 3.385	O[C@H]1CN(CC[C@H]1C=O)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67
OpenEye OEToolkits 2.0.7	c1cc2cccc(c2c(c1)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7CCC(C(C7)O)C=O)F)Cl
ACDLabs 12.01	Clc1cccc2cccc(c12)c1ncc2c(nc(nc2N2CCC(C=O)C(O)C2)OCC23CCCN3CCC2)c1F

Name:

(3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde;
(1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one

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).