BioLiP

PDB

BioLiP

PDB CCD ID:

BC7

Number of entries in BioLiP:

Chemical formula:

C32 H44 F3 N5 O4 S

InChI:

InChI=1S/C32H44F3N5O4S/c1-21(41)39-15-10-27-25(19-39)30(36-40(27)18-24(42)17-37-13-8-23(9-14-37)31(2,3)44)22-6-7-26(32(33,34)35)28(16-22)45-20-29(43)38-11-4-5-12-38/h6-7,16,23-24,42,44H,4-5,8-15,17-20H2,1-3H3/t24-/m1/s1

InChIKey:

QMRXULKWYQUBRF-XMMPIXPASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1CCc2n(C[C@H](O)CN3CCC(CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)N5CCCC5)c4)C(F)(F)F)c2C1
OpenEye OEToolkits 2.0.6	CC(=O)N1CCc2c(c(nn2C[C@@H](CN3CCC(CC3)C(C)(C)O)O)c4ccc(c(c4)SCC(=O)N5CCCC5)C(F)(F)F)C1
CACTVS 3.385	CC(=O)N1CCc2n(C[CH](O)CN3CCC(CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)N5CCCC5)c4)C(F)(F)F)c2C1
OpenEye OEToolkits 2.0.6	CC(=O)N1CCc2c(c(nn2CC(CN3CCC(CC3)C(C)(C)O)O)c4ccc(c(c4)SCC(=O)N5CCCC5)C(F)(F)F)C1

Name:

2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone

ZINC:

ZINC000049793862

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).