BioLiP

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●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

PDB

BioLiP

PDB CCD ID:

2P2

Number of entries in BioLiP:

Chemical formula:

C25 H38 N2 O4

InChI:

InChI=1S/C25H38N2O4/c1-25(2,3)22-15-14-20(24(31)26-16-8-12-19(26)21(29)17-28)27(22)23(30)13-7-11-18-9-5-4-6-10-18/h4-6,9-10,19-22,28-29H,7-8,11-17H2,1-3H3/t19-,20-,21-,22+/m0/s1

InChIKey:

JCVMLVYNFGCSKG-MYGLTJDJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)(C)C1CCC(N1C(=O)CCCc2ccccc2)C(=O)N3CCCC3C(CO)O
OpenEye OEToolkits 1.7.6	CC(C)(C)[C@H]1CC[C@H](N1C(=O)CCCc2ccccc2)C(=O)N3CCC[C@H]3[C@H](CO)O
ACDLabs 12.01	O=C(N2C(C(=O)N1C(C(O)CO)CCC1)CCC2C(C)(C)C)CCCc3ccccc3
CACTVS 3.370	CC(C)(C)[CH]1CC[CH](N1C(=O)CCCc2ccccc2)C(=O)N3CCC[CH]3[CH](O)CO
CACTVS 3.370	CC(C)(C)[C@H]1CC[C@H](N1C(=O)CCCc2ccccc2)C(=O)N3CCC[C@H]3[C@@H](O)CO

Name:

1-[(2R,5S)-2-tert-butyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

ZINC:

ZINC000095920963

Reference:

Chengxin Zhang, Xi Zhang, Peter L 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).

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