BioLiP

PDB

BioLiP

PDB CCD ID:

SS8

Number of entries in BioLiP:

Chemical formula:

C15 H11 N O3

InChI:

InChI=1S/C15H11NO3/c17-15(18)12-8-13-14(16-12)11(9-19-13)7-6-10-4-2-1-3-5-10/h1-9,16H,(H,17,18)/b7-6-

InChIKey:

VJXSERLPOOWZGU-SREVYHEPSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)c1[nH]c2c(occ2\C=C/c3ccccc3)c1
OpenEye OEToolkits 1.7.6	c1ccc(cc1)/C=C\c2coc3c2[nH]c(c3)C(=O)O
CACTVS 3.370	OC(=O)c1[nH]c2c(occ2C=Cc3ccccc3)c1
ACDLabs 12.01	O=C(O)c3cc2occ(\C=C/c1ccccc1)c2n3
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C=Cc2coc3c2[nH]c(c3)C(=O)O

Name:

3-PHENETHYL-4H-FURO[3,2-B]PYRROLE-5-CARBOXYLIC ACID

ZINC:

ZINC000098209425

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).