BioLiP

PDB

BioLiP

PDB CCD ID:

AP9

Number of entries in BioLiP:

Chemical formula:

C19 H26 Cl N7 O

InChI:

InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m1/s1

InChIKey:

RAMROQQYRRQPDL-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)[CH](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c3ncn(C(C)C)c3n1
ACDLabs 10.04	Clc1cc(N)cc(c1)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO
OpenEye OEToolkits 1.5.0	CC(C)[C@@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cc(cc(c3)Cl)N
CACTVS 3.341	CC(C)[C@@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 1.5.0	CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cc(cc(c3)Cl)N

Name:

(2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL;
AMINOPURVALANOL

DrugBank:

DB07379

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).