BioLiP

PDB

BioLiP

PDB CCD ID:

LUN

Number of entries in BioLiP:

Chemical formula:

C25 H27 F N4 O

InChI:

InChI=1S/C25H27FN4O/c26-18-7-8-21-17(12-18)13-22(28-21)24(31)30-16-25(20-5-1-2-6-23(20)30)9-11-29(15-25)19-4-3-10-27-14-19/h1-2,5-8,12-13,19,27-28H,3-4,9-11,14-16H2/t19-,25-/m1/s1

InChIKey:

ABNVVKAVWJYHCL-KBMIEXCESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)C3(CCN(C3)C4CCCNC4)CN2C(=O)c5cc6cc(ccc6[nH]5)F
CACTVS 3.370	Fc1ccc2[nH]c(cc2c1)C(=O)N3C[C@]4(CCN(C4)[C@@H]5CCCNC5)c6ccccc36
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)[C@@]3(CC[N@](C3)[C@@H]4CCCNC4)CN2C(=O)c5cc6cc(ccc6[nH]5)F
CACTVS 3.370	Fc1ccc2[nH]c(cc2c1)C(=O)N3C[C]4(CCN(C4)[CH]5CCCNC5)c6ccccc36
ACDLabs 12.01	Fc1cc2cc(nc2cc1)C(=O)N4c3c(cccc3)C6(C4)CN(C5CCCNC5)CC6

Name:

(5-fluoro-1H-indol-2-yl)[(3R)-1'-[(3R)-piperidin-3-yl]spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]methanone

ZINC:

ZINC000073224359

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).