BioLiP

PDB

BioLiP

PDB CCD ID:

N4T

Number of entries in BioLiP:

Chemical formula:

C21 H20 F2 N2 O

InChI:

InChI=1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1

InChIKey:

VCOUEHUEFUDZIS-PMACEKPBSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH](C1CC1)C(=O)N2CC(=C[CH]2c3ccccc3)c4cc(F)ccc4F
ACDLabs 10.04	O=C(N2CC(=CC2c1ccccc1)c3cc(F)ccc3F)C(N)C4CC4
CACTVS 3.341	N[C@@H](C1CC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F
OpenEye OEToolkits 1.5.0	c1ccc(cc1)[C@@H]2C=C(CN2C(=O)[C@H](C3CC3)N)c4cc(ccc4F)F
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C2C=C(CN2C(=O)C(C3CC3)N)c4cc(ccc4F)F

Name:

(1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE

ChEMBL:

CHEMBL204459

DrugBank:

DB08244

ZINC:

ZINC000013982540

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).