BioLiP

PDB

BioLiP

PDB CCD ID:

OTL

Number of entries in BioLiP:

Chemical formula:

C24 H21 Cl F N9 O

InChI:

InChI=1S/C24H21ClFN9O/c1-32-13-27-10-22(32)17-9-29-33(11-17)21(8-15-2-3-15)19-6-4-16(12-35(19)36)23-20(34-14-28-30-31-34)7-5-18(25)24(23)26/h4-7,9-15,21H,2-3,8H2,1H3/t21-/m1/s1

InChIKey:

IQYPMNRUPQZQQR-OAQYLSRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cncc1c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6
OpenEye OEToolkits 2.0.7	Cn1cncc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6
CACTVS 3.385	Cn1cncc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6
CACTVS 3.385	Cn1cncc1c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6
ACDLabs 12.01	Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1cncn1C

Name:

5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine

ChEMBL:

CHEMBL5208095

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).