BioLiP

PDB

BioLiP

PDB CCD ID:

A1A01

Number of entries in BioLiP:

Chemical formula:

C15 H14 F N5 O

InChI:

InChI=1S/C15H14FN5O/c1-8-2-5-12(22)21(8)20-15-13-10-4-3-9(16)6-11(10)19-14(13)17-7-18-15/h3-4,6-8H,2,5H2,1H3,(H2,17,18,19,20)/t8-/m0/s1

InChIKey:

UHALWXUZDPMFAG-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c23
CACTVS 3.385	C[C@H]1CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 3.1.0.0	C[C@H]1CCC(=O)N1Nc2c3c4ccc(cc4[nH]c3ncn2)F
ACDLabs 12.01	Fc1ccc2c3c(ncnc3[NH]c2c1)NN1C(=O)CCC1C
OpenEye OEToolkits 3.1.0.0	CC1CCC(=O)N1Nc2c3c4ccc(cc4[nH]c3ncn2)F

Name:

(5S)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-methylpyrrolidin-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).