BioLiP

PDB

BioLiP

PDB CCD ID:

BWQ

Number of entries in BioLiP:

Chemical formula:

C30 H41 N3 O5

InChI:

InChI=1S/C30H41N3O5/c1-17(2)14-24-27-21(20-11-10-19(15-23(20)31-27)37-18-8-6-7-9-18)16-25-28(35)32-22(29(36)33(24)25)12-13-26(34)38-30(3,4)5/h10-11,15,17-18,22,24-25,31H,6-9,12-14,16H2,1-5H3,(H,32,35)/t22-,24-,25-/m0/s1

InChIKey:

MVNIRJAHJUCHLD-HVCNVCAESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C[CH]1N2[CH](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[CH](CCC(=O)OC(C)(C)C)C2=O
OpenEye OEToolkits 2.0.6	CC(C)C[C@H]1c2c(c3ccc(cc3[nH]2)OC4CCCC4)C[C@@H]5N1C(=O)[C@@H](NC5=O)CCC(=O)OC(C)(C)C
CACTVS 3.385	CC(C)C[C@@H]1N2[C@@H](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C2=O
OpenEye OEToolkits 2.0.6	CC(C)CC1c2c(c3ccc(cc3[nH]2)OC4CCCC4)CC5N1C(=O)C(NC5=O)CCC(=O)OC(C)(C)C

Name:

~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-cyclopentyloxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate

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).