BioLiP

PDB

BioLiP

PDB CCD ID:

A1AOZ

Number of entries in BioLiP:

Chemical formula:

C25 H27 F N2 O2

InChI:

InChI=1S/C25H27FN2O2/c1-13(2)19-17-12-16(26)10-11-18(17)27-23(19)20(15-8-6-5-7-9-15)21-24(29)22(14(3)4)28-25(21)30/h5-14,20,22,27,29H,1-4H3,(H,28,30)/t20-,22+/m0/s1

InChIKey:

CWIPGGRTALBOKM-RBBKRZOGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[C@H]1NC(=O)C(=C1O)[C@@H](c2ccccc2)c3[nH]c4ccc(F)cc4c3C(C)C
OpenEye OEToolkits 2.0.7	CC(C)c1c2cc(ccc2[nH]c1C(c3ccccc3)C4=C(C(NC4=O)C(C)C)O)F
OpenEye OEToolkits 2.0.7	CC(C)c1c2cc(ccc2[nH]c1[C@H](c3ccccc3)C4=C([C@H](NC4=O)C(C)C)O)F
ACDLabs 12.01	OC1=C(C(c2ccccc2)c2[NH]c3ccc(F)cc3c2C(C)C)C(=O)NC1C(C)C
CACTVS 3.385	CC(C)[CH]1NC(=O)C(=C1O)[CH](c2ccccc2)c3[nH]c4ccc(F)cc4c3C(C)C

Name:

(5S)-3-[(S)-[5-fluoro-3-(propan-2-yl)-1H-indol-2-yl](phenyl)methyl]-4-hydroxy-5-(propan-2-yl)-1,5-dihydro-2H-pyrrol-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).