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BioLiP

PDB CCD ID: 4T0
Number of entries in BioLiP: 1
Chemical formula: C32 H35 N5 O4 S
InChI: InChI=1S/C32H35N5O4S/c1-20(2)42(40,41)29-14-12-25(35-21(3)38)19-27(29)28-10-7-17-37(28)32(39)30(22-8-5-4-6-9-22)36-24-11-13-26-23(18-24)15-16-34-31(26)33/h4-6,8-9,11-16,18-20,28,30,36H,7,10,17H2,1-3H3,(H2,33,34)(H,35,38)/t28-,30-/m1/s1
InChIKey: KDJVHAKXSVDSAV-PQHLKRTFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)S(=O)(=O)c1ccc(cc1C2CCCN2C(=O)C(c3ccccc3)Nc4ccc5c(c4)ccnc5N)NC(=O)C
CACTVS 3.385CC(C)[S](=O)(=O)c1ccc(NC(C)=O)cc1[C@H]2CCCN2C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c5ccccc5
ACDLabs 12.01c1(cc2ccnc(c2cc1)N)NC(C(N4CCCC4c3cc(NC(C)=O)ccc3S(=O)(=O)C(C)C)=O)c5ccccc5
CACTVS 3.385CC(C)[S](=O)(=O)c1ccc(NC(C)=O)cc1[CH]2CCCN2C(=O)[CH](Nc3ccc4c(N)nccc4c3)c5ccccc5
OpenEye OEToolkits 1.9.2CC(C)S(=O)(=O)c1ccc(cc1[C@H]2CCCN2C(=O)[C@@H](c3ccccc3)Nc4ccc5c(c4)ccnc5N)NC(=O)C
Name:N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide
ChEMBL: CHEMBL3594315
ZINC: ZINC000140186022
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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