BioLiP

PDB

BioLiP

PDB CCD ID:

PRJ

Number of entries in BioLiP:

Chemical formula:

C9 H15 N O3

InChI:

InChI=1S/C9H15NO3/c11-6-2-1-5-3-8(9(12)13)10-7(5)4-6/h5-8,10-11H,1-4H2,(H,12,13)/t5-,6+,7-,8-/m0/s1

InChIKey:

LKYGWJKCHDDFLW-YWIQKCBGSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O[CH]1CC[CH]2C[CH](N[CH]2C1)C(O)=O
OpenEye OEToolkits 1.7.0	C1C[C@H](C[C@H]2[C@@H]1C[C@H](N2)C(=O)O)O
CACTVS 3.370	O[C@@H]1CC[C@H]2C[C@H](N[C@H]2C1)C(O)=O
ACDLabs 12.01	O=C(O)C1NC2CC(O)CCC2C1
OpenEye OEToolkits 1.7.0	C1CC(CC2C1CC(N2)C(=O)O)O

Name:

(2S,3aS,6R,7aS)-6-hydroxyoctahydro-1H-indole-2-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).