BioLiP

PDB

BioLiP

PDB CCD ID:

VUC

Number of entries in BioLiP:

Chemical formula:

C13 H18 Cl2 N2 O2

InChI:

InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1

InChIKey:

SGDBTWWWUNNDEQ-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O
CACTVS 3.385	N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C[C@@H](C(=O)O)N)N(CCCl)CCCl
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(C(=O)O)N)N(CCCl)CCCl

Name:

(2~{S})-2-azanyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;
melphalan

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).