BioLiP

PDB

BioLiP

PDB CCD ID:

A1EG1

Number of entries in BioLiP:

Chemical formula:

C33 H41 N11 O4

InChI:

InChI=1S/C33H41N11O4/c1-2-10-36-30(45)26-18-27(38-28-17-25(40-41-28)21-7-8-21)39-33(37-26)43-14-12-42(13-15-43)19-20-6-9-22-23(16-20)31(46)44(29(22)35)11-4-3-5-24(34)32(47)48/h1,6,9,16-18,21,24,31,35,46H,3-5,7-8,10-15,19,34H2,(H,36,45)(H,47,48)(H2,37,38,39,40,41)/b35-29-/t24-,31-/m0/s1

InChIKey:

BYOMHCLQZDOHLU-WSDWSCBJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C\1/c2ccc(cc2[C@@H](N1CCCC[C@@H](C(=O)O)N)O)CN3CCN(CC3)c4nc(cc(n4)Nc5cc(n[nH]5)C6CC6)C(=O)NCC#C
CACTVS 3.385	N[CH](CCCCN1[CH](O)c2cc(CN3CCN(CC3)c4nc(Nc5[nH]nc(c5)C6CC6)cc(n4)C(=O)NCC#C)ccc2C1=N)C(O)=O
CACTVS 3.385	N[C@@H](CCCCN1[C@@H](O)c2cc(CN3CCN(CC3)c4nc(Nc5[nH]nc(c5)C6CC6)cc(n4)C(=O)NCC#C)ccc2C1=N)C(O)=O
OpenEye OEToolkits 2.0.7	C#CCNC(=O)c1cc(nc(n1)N2CCN(CC2)Cc3ccc4c(c3)C(N(C4=N)CCCCC(C(=O)O)N)O)Nc5cc(n[nH]5)C6CC6

Name:

(2~{S})-2-azanyl-6-[(1~{S})-3-azanylidene-6-[[4-[4-[(3-cyclopropyl-1~{H}-pyrazol-5-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1-oxidanyl-1~{H}-isoindol-2-yl]hexanoic acid

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).