BioLiP

PDB

BioLiP

PDB CCD ID:

BCC

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O3

InChI:

InChI=1S/C16H20N2O3/c17-16(10-11-4-2-1-3-5-11)9-8-12-6-7-13(14(19)20)18(12)15(16)21/h1-5,12-13H,6-10,17H2,(H,19,20)/t12-,13+,16+/m1/s1

InChIKey:

CPHJQEQVQOMCAQ-WWGRRREGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C]1(CC[CH]2CC[CH](N2C1=O)C(O)=O)Cc3ccccc3
ACDLabs 12.01	O=C(O)C2N1C(=O)C(N)(CCC1CC2)Cc3ccccc3
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CC2(CCC3CCC(N3C2=O)C(=O)O)N
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C[C@]2(CC[C@H]3CC[C@H](N3C2=O)C(=O)O)N
CACTVS 3.385	N[C@@]1(CC[C@H]2CC[C@H](N2C1=O)C(O)=O)Cc3ccccc3

Name:

(3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizine-3-carboxylic acid

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).