BioLiP

PDB

BioLiP

PDB CCD ID:

Q3Y

Number of entries in BioLiP:

Chemical formula:

C23 H21 Cl F N3 O4

InChI:

InChI=1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14-,18-/m1/s1

InChIKey:

IBIKHMZPHNKTHM-RDTXWAMCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@@H]1CN(CC[C@H]1C(O)=O)c2nn(C(=O)c3c(Cl)cccc3C4CC4)c5cccc(F)c25
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)C(=O)n2c3cccc(c3c(n2)N4CC[C@H]([C@@H](C4)O)C(=O)O)F)C5CC5
CACTVS 3.385	O[CH]1CN(CC[CH]1C(O)=O)c2nn(C(=O)c3c(Cl)cccc3C4CC4)c5cccc(F)c25
ACDLabs 12.01	n1(nc(c2c(F)cccc12)N3CC(C(C(=O)O)CC3)O)C(c4c(cccc4C5CC5)Cl)=O
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)C(=O)n2c3cccc(c3c(n2)N4CCC(C(C4)O)C(=O)O)F)C5CC5

Name:

(3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzene-1-carbonyl)-4-fluoro-1H-indazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid

ChEMBL:

CHEMBL4439154

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).