SEQ2FUN

BioLiP

PDB CCD ID: H67
Number of entries in BioLiP: 1
Chemical formula: C30 H32 N4 O3
InChI: InChI=1S/C30H32N4O3/c1-22(37-18-17-33-15-6-3-7-16-33)27-21-32-34(28-20-26(30(35)36)13-14-31-28)29(27)25-12-8-11-24(19-25)23-9-4-2-5-10-23/h2,4-5,8-14,19-22H,3,6-7,15-18H2,1H3,(H,35,36)/t22-/m0/s1
InChIKey: LYCMOOQJGJJWEY-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1cnn(c1c2cccc(c2)c3ccccc3)c4cc(ccn4)C(=O)O)OCCN5CCCCC5
CACTVS 3.385C[C@H](OCCN1CCCCC1)c2cnn(c3cc(ccn3)C(O)=O)c2c4cccc(c4)c5ccccc5
CACTVS 3.385C[CH](OCCN1CCCCC1)c2cnn(c3cc(ccn3)C(O)=O)c2c4cccc(c4)c5ccccc5
ACDLabs 12.01c4c(c(c2cc(c1ccccc1)ccc2)n(c3cc(C(=O)O)ccn3)n4)C(C)OCCN5CCCCC5
OpenEye OEToolkits 2.0.6C[C@@H](c1cnn(c1c2cccc(c2)c3ccccc3)c4cc(ccn4)C(=O)O)OCCN5CCCCC5
Name:2-[5-([1,1'-biphenyl]-3-yl)-4-{(1S)-1-[2-(piperidin-1-yl)ethoxy]ethyl}-1H-pyrazol-1-yl]pyridine-4-carboxylic 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).