BioLiP

PDB

BioLiP

PDB CCD ID:

E09

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2 O4

InChI:

InChI=1S/C15H18N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h7,18-19H,2-6,8H2,1H3

InChIKey:

JCCDRCRHGKFTQS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C2c1n(c(c(c1C(=O)C(=C2)N3CC3)CO)CCCO)C
OpenEye OEToolkits 1.5.0	Cn1c(c(c2c1C(=O)C=C(C2=O)N3CC3)CO)CCCO
CACTVS 3.341	Cn1c(CCCO)c(CO)c2C(=O)C(=CC(=O)c12)N3CC3

Name:

3-HYDROXYMETHYL-5-AZIRIDINYL-1METHYL-2-[1H-INDOLE-4,7-DIONE]-PROPANOL

DrugBank:

DB02395

ZINC:

ZINC000005783546

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).