BioLiP

PDB

BioLiP

PDB CCD ID:

A1A8O

Number of entries in BioLiP:

Chemical formula:

C25 H27 Cl2 N5 O

InChI:

InChI=1S/C25H27Cl2N5O/c26-17-14-21(27)23(30-15-17)19-4-3-5-20-18(19)6-9-29-24(20)31-12-7-16(8-13-31)22(28)25(33)32-10-1-2-11-32/h3-6,9,14-16,22H,1-2,7-8,10-13,28H2/t22-/m0/s1

InChIKey:

XHMSDQXEIBTTBE-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(ccnc2N3CCC(CC3)C(C(=O)N4CCCC4)N)c(c1)c5c(cc(cn5)Cl)Cl
OpenEye OEToolkits 2.0.7	c1cc2c(ccnc2N3CCC(CC3)[C@@H](C(=O)N4CCCC4)N)c(c1)c5c(cc(cn5)Cl)Cl
ACDLabs 14.52	NC(C(=O)N1CCCC1)C1CCN(CC1)c1nccc2c1cccc2c1ncc(Cl)cc1Cl
CACTVS 3.385	N[CH](C1CCN(CC1)c2nccc3c2cccc3c4ncc(Cl)cc4Cl)C(=O)N5CCCC5
CACTVS 3.385	N[C@@H](C1CCN(CC1)c2nccc3c2cccc3c4ncc(Cl)cc4Cl)C(=O)N5CCCC5

Name:

(2S)-2-amino-2-{1-[(5M)-5-(3,5-dichloropyridin-2-yl)isoquinolin-1-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-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).