BioLiP

PDB

BioLiP

PDB CCD ID:

HA2

Number of entries in BioLiP:

Chemical formula:

C22 H28 N2 O5

InChI:

InChI=1S/C22H28N2O5/c23-19(15-24(28)21(25)8-4-5-9-22(26)27)14-17-10-12-20(13-11-17)29-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,19,28H,4-5,8-9,14-16,23H2,(H,26,27)/t19-/m0/s1

InChIKey:

YOYHDDAKAGRLRC-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)COc2ccc(cc2)CC(CN(C(=O)CCCCC(=O)O)O)N
CACTVS 3.341	N[C@H](CN(O)C(=O)CCCCC(O)=O)Cc1ccc(OCc2ccccc2)cc1
ACDLabs 10.04	O=C(O)CCCCC(=O)N(O)CC(N)Cc2ccc(OCc1ccccc1)cc2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)COc2ccc(cc2)C[C@@H](CN(C(=O)CCCCC(=O)O)O)N
CACTVS 3.341	N[CH](CN(O)C(=O)CCCCC(O)=O)Cc1ccc(OCc2ccccc2)cc1

Name:

6-[{(2S)-2-AMINO-3-[4-(BENZYLOXY)PHENYL]PROPYL}(HYDROXY)AMINO]-6-OXOHEXANOIC ACID)

ChEMBL:

CHEMBL514699

ZINC:

ZINC000016052617

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).