BioLiP

PDB

BioLiP

PDB CCD ID:

Y17

Number of entries in BioLiP:

Chemical formula:

C18 H21 N3 O2

InChI:

InChI=1S/C18H21N3O2/c1-20-11-12(10-16(20)22)7-9-21-14-5-3-2-4-13(14)17-15(21)6-8-19-18(17)23/h2-5,12H,6-11H2,1H3,(H,19,23)/t12-/m1/s1

InChIKey:

XRGIYTXHLNRAGY-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C[CH](CCn2c3CCNC(=O)c3c4ccccc24)CC1=O
ACDLabs 12.01	CN4C(CC(CCn3c1c(cccc1)c2C(NCCc23)=O)C4)=O
OpenEye OEToolkits 2.0.7	CN1CC(CC1=O)CCn2c3ccccc3c4c2CCNC4=O
OpenEye OEToolkits 2.0.7	CN1C[C@@H](CC1=O)CCn2c3ccccc3c4c2CCNC4=O
CACTVS 3.385	CN1C[C@H](CCn2c3CCNC(=O)c3c4ccccc24)CC1=O

Name:

5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one

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).