BioLiP

PDB

BioLiP

PDB CCD ID:

QR7

Number of entries in BioLiP:

Chemical formula:

C24 H28 N8 O2

InChI:

InChI=1S/C24H28N8O2/c1-16-17-13-30(2)9-11-34-10-8-25-23(33)20-15-31(3)21-5-4-18(12-19(20)21)27-24-26-7-6-22(28-24)32(14-17)29-16/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,25,33)(H,26,27,28)

InChIKey:

RKIOUVNEIPKSRD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCOCCNC(=O)c2cn(C)c3ccc(Nc4nccc(n4)n5cc(C1)c(C)n5)cc23
OpenEye OEToolkits 3.1.0.0	Cc1c2cn(n1)-c3ccnc(n3)Nc4ccc5c(c4)c(cn5C)C(=O)NCCOCCN(C2)C

Name:

10,13,23-trimethyl-16-oxa-2,4,8,9,13,19,23,30-octazapentacyclo[19.5.2.1^{3,7}.1^{8,11}.0^{24,28}]triaconta-1(27),3,5,7(30),9,11(29),21,24(28),25-nonaen-20-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).