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BioLiP

PDB CCD ID: 7TP
Number of entries in BioLiP: 2
Chemical formula: C33 H32 N4 O6 S
InChI: InChI=1S/C33H32N4O6S/c1-35-22-34-17-27(35)20-36-19-26(15-23-3-6-28(39)7-4-23)37(44(40,41)31-11-8-29(42-2)9-12-31)18-25-16-24(5-13-32(25)36)33-14-10-30(21-38)43-33/h3-14,16-17,21-22,26,39H,15,18-20H2,1-2H3/t26-/m1/s1
InChIKey: HXGORCFYRJWSGR-AREMUKBSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(O)cc4)Cc5cncn5C)c6oc(C=O)cc6
OpenEye OEToolkits 1.7.6Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)c4ccc(o4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)O
OpenEye OEToolkits 1.7.6Cn1cncc1CN2CC(N(Cc3c2ccc(c3)c4ccc(o4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)O
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccc(O)cc4)Cc5cncn5C)c6oc(C=O)cc6
ACDLabs 12.01O=Cc6oc(c1cc4c(cc1)N(Cc2cncn2C)CC(N(S(=O)(=O)c3ccc(OC)cc3)C4)Cc5ccc(O)cc5)cc6
Name:5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde
ChEMBL: CHEMBL2171691
ZINC: ZINC000095552957
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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