BioLiP

PDB

BioLiP

PDB CCD ID:

A1AE2

Number of entries in BioLiP:

Chemical formula:

C33 H51 N5 O4

InChI:

InChI=1S/C33H51N5O4/c1-4-10-28-12-5-6-14-33(28)42-25-30(39)21-34-19-9-13-29-23-38(37-36-29)20-8-7-11-27-15-17-32(18-16-27)41-24-31(40)22-35-26(2)3/h5-6,12,14-18,23,26,30-31,34-35,39-40H,4,7-11,13,19-22,24-25H2,1-3H3

InChIKey:

YQSRDTSIHACZCZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCc1ccccc1OCC(CNCCCc2cn(nn2)CCCCc3ccc(cc3)OCC(CNC(C)C)O)O
OpenEye OEToolkits 2.0.7	CCCc1ccccc1OC[C@H](CNCCCc2cn(nn2)CCCCc3ccc(cc3)OC[C@H](CNC(C)C)O)O
CACTVS 3.385	CCCc1ccccc1OC[CH](O)CNCCCc2cn(CCCCc3ccc(OC[CH](O)CNC(C)C)cc3)nn2
CACTVS 3.385	CCCc1ccccc1OC[C@@H](O)CNCCCc2cn(CCCCc3ccc(OC[C@@H](O)CNC(C)C)cc3)nn2
ACDLabs 12.01	CC(C)NCC(O)COc1ccc(CCCCn2cc(nn2)CCCNCC(O)COc2ccccc2CCC)cc1

Name:

(2S)-1-[(3-{1-[4-(4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butyl]-1H-1,2,3-triazol-4-yl}propyl)amino]-3-(2-propylphenoxy)propan-2-ol

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).