BioLiP Library

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●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 ●DeepMSA2 ●FASPR ●EM-Refiner ●GPU-I-TASSER

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BioLiP Library

PDB

BioLiP

PDB CCD ID:

PYN

Number of entries in BioLiP:

Chemical formula:

C27 H33 N5 O2

InChI:

InChI=1S/C27H33N5O2/c33-26(9-15-31-11-1-2-12-31)28-22-7-5-20-17-21-6-8-23(19-25(21)30-24(20)18-22)29-27(34)10-16-32-13-3-4-14-32/h5-8,17-19H,1-4,9-16H2,(H,28,33)(H,29,34)

InChIKey:

WQSTTZVZUNIDBE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCCC4)NC(=O)CCN5CCCC5
ACDLabs 10.04	O=C(Nc4cc3nc2cc(NC(=O)CCN1CCCC1)ccc2cc3cc4)CCN5CCCC5
CACTVS 3.341	O=C(CCN1CCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC5)cc4nc3c2

Name:

3-PYRROLIDIN-1-YL-N-[6-(3-PYRROLIDIN-1-YL-PROPIONYLAMINO)-ACRIDIN-3-YL]-PROPIONAMIDE

ChEMBL:

CHEMBL79900

ZINC:

ZINC000013527892

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)(download the PDF file).
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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