BioLiP

PDB

BioLiP

PDB CCD ID:

A1H3T

Number of entries in BioLiP:

Chemical formula:

C29 H27 N3 O4

InChI:

InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1

InChIKey:

GERJIEKMNDGSCS-DQEYMECFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(CN2C[CH]3C[CH]2CN3Cc4ccc(Oc5ccc(cc5)c6occn6)cc4)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2C[C@@H]3C[C@H]2CN3Cc4ccc(cc4)Oc5ccc(cc5)c6ncco6)C(=O)O
CACTVS 3.385	OC(=O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc4ccc(Oc5ccc(cc5)c6occn6)cc4)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2CC3CC2CN3Cc4ccc(cc4)Oc5ccc(cc5)c6ncco6)C(=O)O

Name:

Acebilustat;
CTX-4430;
4-[[(1~{S},4~{S})-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic 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).