BioLiP

PDB

BioLiP

PDB CCD ID:

A1D8K

Number of entries in BioLiP:

Chemical formula:

C29 H46 N8 O

InChI:

InChI=1S/C29H46N8O/c30-29(31)35-18-6-11-27(36-22-26-10-4-5-17-34-26)28(38)37-21-24-14-12-23(13-15-24)20-32-16-7-19-33-25-8-2-1-3-9-25/h4-5,10,12-15,17,25,27,32-33,36H,1-3,6-9,11,16,18-22H2,(H,37,38)(H4,30,31,35)/t27-/m0/s1

InChIKey:

AMGQQWNQWHMPHG-MHZLTWQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(N)=NCCC[CH](NCc1ccccn1)C(=O)NCc2ccc(CNCCCNC3CCCCC3)cc2
OpenEye OEToolkits 2.0.7	c1ccnc(c1)CN[C@@H](CCCN=C(N)N)C(=O)NCc2ccc(cc2)CNCCCNC3CCCCC3
CACTVS 3.385	NC(N)=NCCC[C@H](NCc1ccccn1)C(=O)NCc2ccc(CNCCCNC3CCCCC3)cc2
OpenEye OEToolkits 2.0.7	c1ccnc(c1)CNC(CCCN=C(N)N)C(=O)NCc2ccc(cc2)CNCCCNC3CCCCC3

Name:

(2S)-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-(pyridin-2-ylmethylamino)pentanamide;
HF51116

ChEMBL:

CHEMBL5172755

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).