BioLiP

PDB

BioLiP

PDB CCD ID:

380

Number of entries in BioLiP:

Chemical formula:

C24 H26 N4 O3

InChI:

InChI=1S/C24H26N4O3/c1-30-20-13-10-18(14-21(20)31-2)22(24(29)27-15-16-6-4-3-5-7-16)28-19-11-8-17(9-12-19)23(25)26/h3-14,22,28H,15H2,1-2H3,(H3,25,26)(H,27,29)/t22-/m1/s1

InChIKey:

BMQMRSICTKGCCO-JOCHJYFZSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(NCc1ccccc1)C(c2cc(OC)c(OC)cc2)Nc3ccc(C(=[N@H])N)cc3
OpenEye OEToolkits 1.5.0	COc1ccc(cc1OC)C(C(=O)NCc2ccccc2)Nc3ccc(cc3)C(=N)N
OpenEye OEToolkits 1.5.0	COc1ccc(cc1OC)[C@H](C(=O)NCc2ccccc2)Nc3ccc(cc3)C(=N)N
CACTVS 3.341	COc1ccc(cc1OC)[CH](Nc2ccc(cc2)C(N)=N)C(=O)NCc3ccccc3
CACTVS 3.341	COc1ccc(cc1OC)[C@@H](Nc2ccc(cc2)C(N)=N)C(=O)NCc3ccccc3

Name:

(2R)-2-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO)-N-BENZYL-2-(3,4-DIMETHOXYPHENYL)ACETAMIDE

ZINC:

ZINC000006247997

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).