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BioLiP

PDB CCD ID: XS1
Number of entries in BioLiP: 4
Chemical formula: C30 H32 N8 O
InChI: InChI=1S/C30H32N8O/c31-28-15-26(29-30(34-28)36-37-35-29)25-9-10-32-23-13-21(11-19-5-2-1-3-6-19)27(14-23)39-24-8-4-7-20(12-24)17-38-18-22(25)16-33-38/h1-8,12,15-16,18,21,23,25,27,32H,9-11,13-14,17H2,(H3,31,34,35,36,37)/t21-,23-,25-,27+/m0/s1
InChIKey: AZDBWGCCPWIFEF-NTYBTQPHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@H]2C[C@H]3C[C@H]2Oc4cccc(c4)Cn5cc(cn5)[C@H](CCN3)c6cc(nc7c6nn[nH]7)N
CACTVS 3.385Nc1cc([C@H]2CCN[C@H]3C[C@H](Cc4ccccc4)[C@@H](C3)Oc5cccc(Cn6cc2cn6)c5)c7nn[nH]c7n1
ACDLabs 12.01c67C(c1cc(nc2c1nnn2)N)CCNC3CC(C(C3)Cc4ccccc4)Oc5cccc(c5)Cn(c6)nc7
CACTVS 3.385Nc1cc([CH]2CCN[CH]3C[CH](Cc4ccccc4)[CH](C3)Oc5cccc(Cn6cc2cn6)c5)c7nn[nH]c7n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC2CC3CC2Oc4cccc(c4)Cn5cc(cn5)C(CCN3)c6cc(nc7c6nn[nH]7)N
Name:7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
ChEMBL: CHEMBL4861370
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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