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BioLiP

PDB CCD ID: VB7
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N4 O6 S2
InChI: InChI=1S/C24H26N4O6S2/c25-36(31,32)34-11-15-7-17(9-20(15)29)28-24-19(10-26-13-27-24)22(30)21-8-16(12-35-21)23-18-4-2-1-3-14(18)5-6-33-23/h1-4,8,10,12-13,15,17,20,23,29H,5-7,9,11H2,(H2,25,31,32)(H,26,27,28)/t15-,17-,20+,23+/m1/s1
InChIKey: HKKCQZRJLCIYQD-NPDZVAPOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc2ncncc2C(=O)c3scc(c3)[C@@H]4OCCc5ccccc45
CACTVS 3.385N[S](=O)(=O)OC[CH]1C[CH](C[CH]1O)Nc2ncncc2C(=O)c3scc(c3)[CH]4OCCc5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCOC2c3cc(sc3)C(=O)c4cncnc4NC5CC(C(C5)O)COS(=O)(=O)N
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCO[C@H]2c3cc(sc3)C(=O)c4cncnc4N[C@@H]5C[C@@H]([C@H](C5)O)COS(=O)(=O)N
ACDLabs 12.01c4ncc(C(c3cc(C2c1ccccc1CCO2)cs3)=O)c(n4)NC5CC(C(C5)O)COS(=O)(N)=O
Name:{(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate
ChEMBL: CHEMBL4848114
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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