BioLiP

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

●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:

02H

Number of entries in BioLiP:

Chemical formula:

C23 H27 N3 O

InChI:

InChI=1S/C23H27N3O/c24-21(13-17-5-2-1-3-6-17)15-23(27)22(25)14-18-8-10-19(11-9-18)20-7-4-12-26-16-20/h1-12,16,21-23,27H,13-15,24-25H2/t21-,22-,23-/m0/s1

InChIKey:

WMWFJAPKMZNXGW-VABKMULXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1ccc(cc1)C[C@@H](C[C@@H]([C@H](Cc2ccc(cc2)c3cccnc3)N)O)N
CACTVS 3.370	N[C@H](C[C@H](O)[C@@H](N)Cc1ccc(cc1)c2cccnc2)Cc3ccccc3
OpenEye OEToolkits 1.7.2	c1ccc(cc1)CC(CC(C(Cc2ccc(cc2)c3cccnc3)N)O)N
ACDLabs 12.01	OC(CC(N)Cc1ccccc1)C(N)Cc3ccc(c2cccnc2)cc3
CACTVS 3.370	N[CH](C[CH](O)[CH](N)Cc1ccc(cc1)c2cccnc2)Cc3ccccc3

Name:

(2S,3S,5S)-2,5-diamino-6-phenyl-1-[4-(pyridin-3-yl)phenyl]hexan-3-ol

ZINC:

ZINC000098207745

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).

yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218