BioLiP

PDB

BioLiP

PDB CCD ID:

A9D

Number of entries in BioLiP:

Chemical formula:

C14 H21 N3 O7

InChI:

InChI=1S/C14H21N3O7/c15-8(12(19)20)7-24-13(21)10-4-2-5-16(10)11(18)9-3-1-6-17(9)14(22)23/h8-10H,1-7,15H2,(H,19,20)(H,22,23)/t8-,9-,10-/m0/s1

InChIKey:

XVGHKAKDPMMTJO-GUBZILKMSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N1C(C(=O)OCC(C(=O)O)N)CCC1)C2N(C(=O)O)CCC2
OpenEye OEToolkits 1.7.0	C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)O)C(=O)OC[C@@H](C(=O)O)N
CACTVS 3.370	N[C@@H](COC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0	C1CC(N(C1)C(=O)C2CCCN2C(=O)O)C(=O)OCC(C(=O)O)N
CACTVS 3.370	N[CH](COC(=O)[CH]1CCCN1C(=O)[CH]2CCCN2C(O)=O)C(O)=O

Name:

(2S)-2-amino-2-carboxyethyl 1-carboxy-L-prolyl-L-prolinate

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).