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BioLiP

PDB CCD ID: PZ3
Number of entries in BioLiP: 1
Chemical formula: C41 H39 N5 O7 S
InChI: InChI=1S/C41H39N5O7S/c1-44-28-42-23-34(44)26-45-25-33(20-29-8-11-36(12-9-29)53-41(48)43-22-30-6-4-3-5-7-30)46(54(49,50)38-16-13-35(51-2)14-17-38)24-32-21-31(10-18-39(32)45)40-19-15-37(27-47)52-40/h3-19,21,23,27-28,33H,20,22,24-26H2,1-2H3,(H,43,48)/t33-/m1/s1
InChIKey: GAZNDTRYZUUOKB-MGBGTMOVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)c7oc(C=O)cc7
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)c7oc(C=O)cc7
ACDLabs 12.01O=Cc7oc(c1cc4c(cc1)N(Cc2cncn2C)CC(N(S(=O)(=O)c3ccc(OC)cc3)C4)Cc6ccc(OC(=O)NCc5ccccc5)cc6)cc7
OpenEye OEToolkits 1.7.0Cn1cncc1CN2CC(N(Cc3c2ccc(c3)c4ccc(o4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)OC(=O)NCc7ccccc7
OpenEye OEToolkits 1.7.0Cn1cncc1CN2C[C@H]([N@@](Cc3c2ccc(c3)c4ccc(o4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)OC(=O)NCc7ccccc7
Name:4-({(3R)-7-(5-formylfuran-2-yl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate
ChEMBL: CHEMBL1738867
ZINC: ZINC000095548737
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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