Structural Complex
Chemical ID: GCR
IUPAC Name: GALLICHROME
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1
InChI: InChI=1S/C12H18N6O6/c19-7-1-13-8(20)2-15-10(22)4-17-12(24)6-18-11(23)5-16-9(21)3-14-7/h1-6H2,(H,13,20)(H,14,19)(H,15,22)(H,16,21)(H,17,24)(H,18,23)
InChI Key: YQCHGEGWXGRIGP-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C28 H44 Ga N9 O13
Molecular weight: 784.424
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 7
Rotatable Bonds: 20
Heavy Atoms: 51
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.02 InChI=1S/C28H44N9O13.Ga/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q-3;+3/t19-,20-,21-,22?;/m0./s1
InChIKey InChI 1.02 BEDMDXBTNSVNGS-GSJIPYROSA-N
SMILES_CANONICAL CACTVS 3.352 CC1=O|[Ga]2|345|O=C(C)[N@](CCC[C@@H]6NC(=O)[C@H](CCC[N@](O2)C(=O|3)C)NC(=O)[C@H](CCC[N@@]1O4)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC6=O)O5
SMILES CACTVS 3.352 CC1=O|[Ga]2|345|O=C(C)[N](CCC[CH]6NC(=O)[CH](CCC[N](O2)C(=O|3)C)NC(=O)[CH](CCC[N]1O4)NC(=O)CNC(=O)[CH](CO)NC(=O)CNC6=O)O5
SMILES_CANONICAL OpenEye OEToolkits 1.7.0 CC1=O[Ga]2345O=C(N(O2)CCC[C@H]6C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN1O3)C(=O)N[C@@H](CCCN(O4)C(=O5)C)C(=O)N6)CO)C
SMILES OpenEye OEToolkits 1.7.0 CC1=O[Ga]2345O=C(N(O2)CCCC6C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CCCN1O3)C(=O)NC(CCCN(O4)C(=O5)C)C(=O)N6)CO)C
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