BioLiP

PDB

BioLiP

PDB CCD ID:

Q42

Number of entries in BioLiP:

Chemical formula:

C9 H15 N O2

InChI:

InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8+/m1/s1

InChIKey:

CQYBNXGHMBNGCG-CSMHCCOUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1
CACTVS 3.385	OC(=O)[CH]1C[CH]2CCCC[CH]2N1
OpenEye OEToolkits 1.7.6	C1CC[C@H]2[C@H](C1)C[C@H](N2)C(=O)O
OpenEye OEToolkits 1.7.6	C1CCC2C(C1)CC(N2)C(=O)O

Name:

(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid

ZINC:

ZINC000002555638

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).