BioLiP

PDB

BioLiP

PDB CCD ID:

CRX

Number of entries in BioLiP:

Chemical formula:

C8 H13 N3 O4

InChI:

InChI=1S/C8H13N3O4/c1-4-7(14)11(3-6(12)13)8(15,10-4)5(2)9/h5,10,15H,1,3,9H2,2H3,(H,12,13)/t5-,8+/m0/s1

InChIKey:

KGHMLYAJQPCDLM-YLWLKBPMSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)CN1C(=O)/C(NC1(O)C(N)C)=C
CACTVS 3.341	C[C@H](N)[C@@]1(O)NC(=C)C(=O)N1CC(O)=O
OpenEye OEToolkits 1.5.0	C[C@@H]([C@]1(NC(=C)C(=O)N1CC(=O)O)O)N
CACTVS 3.341	C[CH](N)[C]1(O)NC(=C)C(=O)N1CC(O)=O
OpenEye OEToolkits 1.5.0	CC(C1(NC(=C)C(=O)N1CC(=O)O)O)N

Name:

[2-(1-AMINOETHYL)-2-HYDROXY-4-METHYLENE-5-OXOIMIDAZOLIDIN-1-YL]ACETIC ACID;
CHROMOPHORE (ALA-SER-GLY)

ZINC:

ZINC000103537280

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).