BioLiP

PDB

BioLiP

PDB CCD ID:

ONS

Number of entries in BioLiP:

Chemical formula:

C26 H21 Cl2 N3 O4

InChI:

InChI=1S/C26H21Cl2N3O4/c1-31-20-9-8-19(27)23(28)18(20)11-21(31)24(32)30-26(13-35-14-26)17-6-4-15(5-7-17)22(25(33)34)16-3-2-10-29-12-16/h2-12,22H,13-14H2,1H3,(H,30,32)(H,33,34)/t22-/m0/s1

InChIKey:

LHTXTAIWLHZCIX-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c2ccc(c(c2cc1C(=O)NC3(COC3)c4ccc(cc4)[C@@H](c5cccnc5)C(=O)O)Cl)Cl
CACTVS 3.385	Cn1c(cc2c(Cl)c(Cl)ccc12)C(=O)NC3(COC3)c4ccc(cc4)[C@H](C(O)=O)c5cccnc5
CACTVS 3.385	Cn1c(cc2c(Cl)c(Cl)ccc12)C(=O)NC3(COC3)c4ccc(cc4)[CH](C(O)=O)c5cccnc5
ACDLabs 12.01	OC(=O)C(c1cccnc1)c2ccc(cc2)C5(NC(c3cc4c(n3C)ccc(c4Cl)Cl)=O)COC5
OpenEye OEToolkits 2.0.7	Cn1c2ccc(c(c2cc1C(=O)NC3(COC3)c4ccc(cc4)C(c5cccnc5)C(=O)O)Cl)Cl

Name:

(2S)-(4-{3-[(4,5-dichloro-1-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic 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).