BioLiP

PDB

BioLiP

PDB CCD ID:

UL0

Number of entries in BioLiP:

Chemical formula:

C32 H47 F N4 O2

InChI:

InChI=1S/C32H47FN4O2/c1-4-27-29(5-2)34-37(6-3)30(27)23-12-16-35(17-13-23)19-25-20-36(22-32(31(38)39)14-7-8-15-32)21-28(25)24-10-9-11-26(33)18-24/h9-11,18,23,25,28H,4-8,12-17,19-22H2,1-3H3,(H,38,39)/t25-,28+/m0/s1

InChIKey:

PCCHYTAFAXFIAW-LBNVMWSVSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCc1nn(CC)c(c1CC)C1CCN(CC2CN(CC3(CCCC3)C(=O)O)CC2c2cccc(F)c2)CC1
OpenEye OEToolkits 2.0.7	CCc1c(nn(c1C2CCN(CC2)CC3CN(CC3c4cccc(c4)F)CC5(CCCC5)C(=O)O)CC)CC
CACTVS 3.385	CCn1nc(CC)c(CC)c1C2CCN(CC2)C[C@H]3CN(C[C@@H]3c4cccc(F)c4)CC5(CCCC5)C(O)=O
OpenEye OEToolkits 2.0.7	CCc1c(nn(c1C2CCN(CC2)C[C@H]3CN(C[C@@H]3c4cccc(c4)F)CC5(CCCC5)C(=O)O)CC)CC
CACTVS 3.385	CCn1nc(CC)c(CC)c1C2CCN(CC2)C[CH]3CN(C[CH]3c4cccc(F)c4)CC5(CCCC5)C(O)=O

Name:

1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid

ChEMBL:

CHEMBL5271123

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).