BioLiP

PDB

BioLiP

PDB CCD ID:

XBG

Number of entries in BioLiP:

Chemical formula:

C8 H13 N O2

InChI:

InChI=1S/C8H13NO2/c10-8(11)7-4-5-2-1-3-6(5)9-7/h5-7,9H,1-4H2,(H,10,11)/t5-,6-,7-/m0/s1

InChIKey:

OQHKEWIEKYQINX-ACZMJKKPSA-N

SMILES:

Software	SMILES
CACTVS 3.352	OC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1
OpenEye OEToolkits 1.6.1	C1C[C@H]2C[C@H](N[C@H]2C1)C(=O)O
ACDLabs 10.04	O=C(O)C1NC2CCCC2C1
OpenEye OEToolkits 1.6.1	C1CC2CC(NC2C1)C(=O)O
CACTVS 3.352	OC(=O)[CH]1C[CH]2CCC[CH]2N1

Name:

(2S,3AS,6AS)-OCTAHYDROCYCLOPENTA[B]PYRROLE-2-CARBOXYLIC-ACID

ZINC:

ZINC000002540010

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).