BioLiP

PDB

BioLiP

PDB CCD ID:

A1A9P

Number of entries in BioLiP:

Chemical formula:

C25 H31 Br N6 O

InChI:

InChI=1S/C25H31BrN6O/c1-16-17(2)32(20-7-5-19(26)6-8-20)24-21(16)23(28-15-29-24)30-13-9-18(10-14-30)22(27)25(33)31-11-3-4-12-31/h5-8,15,18,22H,3-4,9-14,27H2,1-2H3/t22-/m0/s1

InChIKey:

TVTOXROCVZMGPW-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1n(c2ccc(Br)cc2)c3ncnc(N4CCC(CC4)[C@H](N)C(=O)N5CCCC5)c3c1C
CACTVS 3.385	Cc1n(c2ccc(Br)cc2)c3ncnc(N4CCC(CC4)[CH](N)C(=O)N5CCCC5)c3c1C
OpenEye OEToolkits 2.0.7	Cc1c(n(c2c1c(ncn2)N3CCC(CC3)[C@@H](C(=O)N4CCCC4)N)c5ccc(cc5)Br)C
OpenEye OEToolkits 2.0.7	Cc1c(n(c2c1c(ncn2)N3CCC(CC3)C(C(=O)N4CCCC4)N)c5ccc(cc5)Br)C
ACDLabs 14.52	NC(C(=O)N1CCCC1)C1CCN(CC1)c1ncnc2c1c(C)c(C)n2c1ccc(Br)cc1

Name:

(2S)-2-amino-2-{1-[7-(4-bromophenyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-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).