BioLiP

PDB

BioLiP

PDB CCD ID:

A1CX5

Number of entries in BioLiP:

Chemical formula:

C19 H21 N5 O

InChI:

InChI=1S/C19H21N5O/c1-19(2)9-8-14(25)24(19)23-18-15-13-5-3-4-12(11-6-7-11)16(13)22-17(15)20-10-21-18/h3-5,10-11H,6-9H2,1-2H3,(H2,20,21,22,23)

InChIKey:

WHFVEMQFBWROQI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)CCC(=O)N1Nc2ncnc3[nH]c4c(cccc4c23)C5CC5
ACDLabs 14.52	O=C1CCC(C)(C)N1Nc1ncnc2[NH]c3c(cccc3C3CC3)c12
OpenEye OEToolkits 3.1.0.0	CC1(CCC(=O)N1Nc2c3c4cccc(c4[nH]c3ncn2)C5CC5)C

Name:

1-[(8-cyclopropyl-9H-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethylpyrrolidin-2-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).