BioLiP

PDB

BioLiP

PDB CCD ID:

RPH

Number of entries in BioLiP:

Chemical formula:

C9 H15 N O2

InChI:

InChI=1S/C9H15NO2/c11-5-7-3-6-1-2-8(12)4-9(6)10-7/h5-10,12H,1-4H2/t6-,7-,8+,9-/m0/s1

InChIKey:

KEECRFMFXJKBLP-MAUMQABQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1CC(CC2C1CC(N2)C=O)O
OpenEye OEToolkits 1.5.0	C1C[C@H](C[C@H]2[C@@H]1C[C@H](N2)C=O)O
CACTVS 3.341	O[CH]1CC[CH]2C[CH](N[CH]2C1)C=O
ACDLabs 10.04	O=CC1NC2CC(O)CCC2C1
CACTVS 3.341	O[C@@H]1CC[C@H]2C[C@H](N[C@H]2C1)C=O

Name:

6-HYDROXO-OCTAHYDRO-INDOLE-2-CARBALDEHYDE

ZINC:

ZINC000033821507

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).