BioLiP

PDB

BioLiP

PDB CCD ID:

DLB

Number of entries in BioLiP:

Chemical formula:

C25 H28 Cl N O5

InChI:

InChI=1S/C25H28ClNO5/c1-16(2)23(18-5-7-19(26)8-6-18)24(30)27-13-11-25(12-14-27)31-20-9-3-17(4-10-22(28)29)15-21(20)32-25/h3,5-9,15-16,23H,4,10-14H2,1-2H3,(H,28,29)/t23-/m0/s1

InChIKey:

OHAKQPWAEANPAJ-QHCPKHFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)C(c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccc(cc4O3)CCC(=O)O
OpenEye OEToolkits 2.0.6	CC(C)[C@@H](c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccc(cc4O3)CCC(=O)O
CACTVS 3.385	CC(C)[C@H](C(=O)N1CCC2(CC1)Oc3ccc(CCC(O)=O)cc3O2)c4ccc(Cl)cc4
CACTVS 3.385	CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccc(CCC(O)=O)cc3O2)c4ccc(Cl)cc4

Name:

3-[1'-[(2~{S})-2-(4-chlorophenyl)-3-methyl-butanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]propanoic acid

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).