BioLiP

PDB

BioLiP

PDB CCD ID:

1JE

Number of entries in BioLiP:

Chemical formula:

C16 H17 Cl2 N O3

InChI:

InChI=1S/C16H17Cl2NO3/c1-2-6-16(8-12(20)21)15-9(5-7-22-16)13-10(17)3-4-11(18)14(13)19-15/h3-4,19H,2,5-8H2,1H3,(H,20,21)/t16-/m1/s1

InChIKey:

DKHFCUNJXIAWGU-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCCC1(c2c(c3c(ccc(c3[nH]2)Cl)Cl)CCO1)CC(=O)O
CACTVS 3.370	CCC[C]1(CC(O)=O)OCCc2c1[nH]c3c(Cl)ccc(Cl)c23
CACTVS 3.370	CCC[C@]1(CC(O)=O)OCCc2c1[nH]c3c(Cl)ccc(Cl)c23
ACDLabs 12.01	O=C(O)CC3(OCCc2c3nc1c(Cl)ccc(Cl)c12)CCC
OpenEye OEToolkits 1.7.6	CCC[C@]1(c2c(c3c(ccc(c3[nH]2)Cl)Cl)CCO1)CC(=O)O

Name:

[(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid

ChEMBL:

CHEMBL373381

ZINC:

ZINC000013586489

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).