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BioLiP

PDB CCD ID: 6AE
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N5 O3 S
InChI: InChI=1S/C14H19N5O3S/c1-9(10(2)20)17-13-7-8-16-14(19-13)18-11-3-5-12(6-4-11)23(15,21)22/h3-10,20H,1-2H3,(H2,15,21,22)(H2,16,17,18,19)/t9-,10-/m1/s1
InChIKey: BOQCFLZSDDGZTL-NXEZZACHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(S(N)(=O)=O)ccc(Nc1nc(ccn1)NC(C(C)O)C)cc2
OpenEye OEToolkits 2.0.4CC(C(C)O)Nc1ccnc(n1)Nc2ccc(cc2)S(=O)(=O)N
OpenEye OEToolkits 2.0.4C[C@H]([C@@H](C)O)Nc1ccnc(n1)Nc2ccc(cc2)S(=O)(=O)N
CACTVS 3.385C[CH](O)[CH](C)Nc1ccnc(Nc2ccc(cc2)[S](N)(=O)=O)n1
CACTVS 3.385C[C@@H](O)[C@@H](C)Nc1ccnc(Nc2ccc(cc2)[S](N)(=O)=O)n1
Name:4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide
ZINC: ZINC000584904674
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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