BioLiP

PDB

BioLiP

PDB CCD ID:

E6J

Number of entries in BioLiP:

Chemical formula:

C33 H42 N2 O5

InChI:

InChI=1S/C33H42N2O5/c1-23(2)27-10-6-9-25(14-27)20-34-21-32(36)31-18-24-8-7-11-29(16-24)39-12-4-5-13-40-30-17-26(22-38-3)15-28(19-30)33(37)35-31/h6-11,14-17,19,23,31-32,34,36H,4-5,12-13,18,20-22H2,1-3H3,(H,35,37)/t31-,32+/m0/s1

InChIKey:

NGMBHSPURAEOBG-AJQTZOPKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)c1cccc(c1)CNC[C@H]([C@@H]2Cc3cccc(c3)OCCCCOc4cc(cc(c4)C(=O)N2)COC)O
ACDLabs 12.01	C2(Cc3cc(OCCCCOc1cc(cc(c1)COC)C(N2)=O)ccc3)C(CNCc4cc(ccc4)C(C)C)O
CACTVS 3.385	COCc1cc2OCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc4cccc(c4)C(C)C)c3
OpenEye OEToolkits 2.0.6	CC(C)c1cccc(c1)CNCC(C2Cc3cccc(c3)OCCCCOc4cc(cc(c4)C(=O)N2)COC)O
CACTVS 3.385	COCc1cc2OCCCCOc3cccc(C[CH](NC(=O)c(c1)c2)[CH](O)CNCc4cccc(c4)C(C)C)c3

Name:

(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-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).