BioLiP

PDB

BioLiP

PDB CCD ID:

NYK

Number of entries in BioLiP:

Chemical formula:

C10 H8 N2 O

InChI:

InChI=1S/C10H8N2O/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5H2,(H,12,13)/t8-/m0/s1

InChIKey:

HGYKSFCCBATMSI-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)[C@@H](C(=O)N2)CC#N
ACDLabs 12.01	C(C#N)C1C(Nc2ccccc12)=O
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)C(C(=O)N2)CC#N
CACTVS 3.385	O=C1Nc2ccccc2[C@@H]1CC#N
CACTVS 3.385	O=C1Nc2ccccc2[CH]1CC#N

Name:

[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetonitrile

ZINC:

ZINC000000391502

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).