BioLiP

PDB

BioLiP

PDB CCD ID:

Y18

Number of entries in BioLiP:

Chemical formula:

C17 H19 N3 O2

InChI:

InChI=1S/C17H19N3O2/c1-19-9-11(8-15(19)21)10-20-13-5-3-2-4-12(13)16-14(20)6-7-18-17(16)22/h2-5,11H,6-10H2,1H3,(H,18,22)/t11-/m0/s1

InChIKey:

UERBETVZEWZRSL-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CC(CC1=O)Cn2c3ccccc3c4c2CCNC4=O
OpenEye OEToolkits 2.0.7	CN1C[C@H](CC1=O)Cn2c3ccccc3c4c2CCNC4=O
ACDLabs 12.01	C1(=O)c3c(CCN1)n(CC2CC(N(C2)C)=O)c4c3cccc4
CACTVS 3.385	CN1C[CH](Cn2c3CCNC(=O)c3c4ccccc24)CC1=O
CACTVS 3.385	CN1C[C@@H](Cn2c3CCNC(=O)c3c4ccccc24)CC1=O

Name:

5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-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).