G4T Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API G4T

~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide

Created:	2018-08-28
Last modified:	2024-09-27

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1 entries where G4T is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	81
Chiral Atom Count	0
Bond Count	86
Aromatic Bond Count	24

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide
Systematic Name (OpenEye OEToolkits)	~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide
Formula	C36 H35 Cl N6 O3
Molecular Weight	635.154
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCC(=O)Nc1cc(NC(=O)NC2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6)ccc1Cl
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)Nc1cc(ccc1Cl)NC(=O)NC2CCN(CC2)Cc3ccc(cc3)c4c(cc5c(n4)C=CNC5=O)c6ccccc6
Canonical SMILES	CACTVS	3.385	CCC(=O)Nc1cc(NC(=O)NC2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6)ccc1Cl
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)Nc1cc(ccc1Cl)NC(=O)NC2CCN(CC2)Cc3ccc(cc3)c4c(cc5c(n4)C=CNC5=O)c6ccccc6
InChI	InChI	1.03	InChI=1S/C36H35ClN6O3/c1-2-33(44)41-32-20-27(12-13-30(32)37)40-36(46)39-26-15-18-43(19-16-26)22-23-8-10-25(11-9-23)34-28(24-6-4-3-5-7-24)21-29-31(42-34)14-17-38-35(29)45/h3-14,17,20-21,26H,2,15-16,18-19,22H2,1H3,(H,38,45)(H,41,44)(H2,39,40,46)
InChIKey	InChI	1.03	JIITZXKZXZZBIZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	137349394

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