BioLiP

PDB

BioLiP

PDB CCD ID:

BGY

Number of entries in BioLiP:

Chemical formula:

C31 H43 Cl I N5 O4

InChI:

InChI=1S/C31H43ClIN5O4/c1-31(2,3)42-30(40)36-12-7-22(8-13-36)19-28(39)37-14-9-27-24(21-37)29(23-5-6-25(32)26(33)20-23)34-38(27)11-4-10-35-15-17-41-18-16-35/h5-6,20,22H,4,7-19,21H2,1-3H3

InChIKey:

ZBMNZIVATWUSMD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(CCn2c3c(c(c1cc(c(cc1)Cl)I)n2)CN(CC3)C(=O)CC4CCN(CC4)C(=O)OC(C)(C)C)N5CCOCC5
OpenEye OEToolkits 2.0.6	CC(C)(C)OC(=O)N1CCC(CC1)CC(=O)N2CCc3c(c(nn3CCCN4CCOCC4)c5ccc(c(c5)I)Cl)C2
CACTVS 3.385	CC(C)(C)OC(=O)N1CCC(CC1)CC(=O)N2CCc3n(CCCN4CCOCC4)nc(c5ccc(Cl)c(I)c5)c3C2

Name:

tert-butyl 4-(2-{3-(4-chloro-3-iodophenyl)-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate

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).