Structural Complex
Chemical ID: 7GB
IUPAC Name: 6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1n(-c2ccc(Oc3ccccc3)cc2)c2cncnc2n1[C@@H]1CCNC1
InChI: InChI=1S/C21H19N5O2/c27-21-25(15-6-8-18(9-7-15)28-17-4-2-1-3-5-17)19-13-23-14-24-20(19)26(21)16-10-11-22-12-16/h1-9,13-14,16,22H,10-12H2/t16-/m1/s1
InChI Key: UIYDYVASLJWFBW-MRXNPFEDSA-N
Physiochemical Descriptor:
Formula: C25 H24 N6 O3
Molecular weight: 456.496
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 1
Rotatable Bonds: 7
Heavy Atoms: 34
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.6 6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C25H24N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h2-12,16,18H,13-15H2,1H3,(H2,26,27,28)/b6-2+/t18-/m1/s1
InChIKey InChI 1.03 ZHAZXTKPNSTGRP-OBNPVOHOSA-N
SMILES_CANONICAL CACTVS 3.385 C/C=C/C(=O)N1CC[C@H](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
SMILES CACTVS 3.385 CC=CC(=O)N1CC[CH](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 C/C=C/C(=O)N1CC[C@H](C1)N2c3c(c(ncn3)N)N(C2=O)c4ccc(cc4)Oc5ccccc5
SMILES OpenEye OEToolkits 2.0.6 CC=CC(=O)N1CCC(C1)N2c3c(c(ncn3)N)N(C2=O)c4ccc(cc4)Oc5ccccc5
Chemical Database Mapping
Database Reference ID
PubChem 89455287
SureChEMBL SCHEMBL14798260
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